GENERAL INFO

Title: Monoterpenes-49-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193053
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RMP4SDTQ RCCSD RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.677448832 Eh
Zero-point correction 0.231932 Eh
Thermal correction to Energy 0.243795 Eh
Thermal correction to Enthalpy 0.244739 Eh
Thermal correction to Gibbs Free Energy 0.193311 Eh
Sum of electronic and zero-point Energies -390.445517 Eh
Sum of electronic and thermal Energies -390.433654 Eh
Sum of electronic and thermal Enthalpies -390.432710 Eh
Sum of electronic and thermal Free Energies -390.484138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 -0.4005 0.0402 0.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4461 -61.3605 -64.0871 0.9362 -0.1627 -0.3189

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Energies

Energy Value Units
SCF Done: -390.677448832 Eh
Zero-point correction 0.231932 Eh
Thermal correction to Energy 0.243795 Eh
Thermal correction to Enthalpy 0.244739 Eh
Thermal correction to Gibbs Free Energy 0.193311 Eh
Sum of electronic and zero-point Energies -390.445517 Eh
Sum of electronic and thermal Energies -390.433654 Eh
Sum of electronic and thermal Enthalpies -390.432710 Eh
Sum of electronic and thermal Free Energies -390.484138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3189 -0.4005 0.0401 0.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4461 -61.3605 -64.0871 0.9362 -0.1627 -0.3189

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Energies

Energy Value Units
SCF Done: -387.936634637 Eh

alpha-alpha T2 = 0.5570616760e-01 E2 = -0.1573591855e+00
alpha-beta T2 = 0.3423899285e+00 E2 = -0.9711693928e+00
beta-beta T2 = 0.5570616760e-01 E2 = -0.1573591855e+00
ANorm 0.1205737228e+01
E2 -0.1285887764e+01
EUMP2 -0.38922252240089e+03
Energy Value Units
HF -387.9844452 Eh
MP2 -389.5629264 Eh
MP3 -389.6546478 Eh
MP4D -389.6918645 Eh
MP4DQ -389.6502352 Eh
MP4SDQ -389.6619622 Eh
MP4SDTQ -389.7318578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.3575 0.0390 0.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0826 -61.2652 -65.1508 0.8054 -0.0245 -0.4806

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Energies


Energy Value Units
HF -387.9366346 Eh
MP2 -389.2225224 Eh
MP3 -389.3039103 Eh
MP4D -389.3374702 Eh
MP4DQ -389.3105777 Eh
MP4SDTQ -389.3730154 Eh
MP4SDQ -389.3232152 Eh
CCSD -389.3256959 Eh
CCSD(T) -389.3771164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2191 -0.3301 0.0421 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4230 -61.4712 -65.7391 0.6785 0.0388 -0.5278

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Energies

Energy Value Units
SCF Done: -387.946942493 Eh

alpha-alpha T2 = 0.5760610933e-01 E2 = -0.1596911926e+00
alpha-beta T2 = 0.3480802831e+00 E2 = -0.9794012659e+00
beta-beta T2 = 0.5760610933e-01 E2 = -0.1596911926e+00
ANorm 0.1209666277e+01
E2 -0.1298783651e+01
EUMP2 -0.38924572614396e+03
Energy Value Units
HF -387.9469425 Eh
MP2 -389.2457261 Eh
MP3 -389.3257515 Eh
MP4D -389.3595427 Eh
MP4DQ -389.331677 Eh
MP4SDQ -389.3447076 Eh
MP4SDTQ -389.3968907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 -0.4131 0.0380 0.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1124 -62.5272 -67.3271 0.8043 0.0133 -0.5544

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Energies

Energy Value Units
SCF Done: -387.984445162 Eh

alpha-alpha T2 = 0.6910186225e-01 E2 = -0.2139333518e+00
alpha-beta T2 = 0.4228125783e+00 E2 = -0.1668973241e+01
beta-beta T2 = 0.6910186225e-01 E2 = -0.2139333518e+00
ANorm 0.1249406380e+01
E2 -0.2096839944e+01
EUMP2 -0.39016345092379e+03
Energy Value Units
HF -388.066611 Eh
MP2 -390.1634509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 -0.4486 0.0379 0.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7939 -62.0259 -66.6784 0.9026 -0.0683 -0.5692

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Energies

Energy Value Units
SCF Done: -388.097430652 Eh

Energy Value Units
HF -388.0974307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 -0.4504 0.0361 0.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7447 -62.0991 -66.5792 0.9140 -0.0773 -0.5431

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Energies


Energy Value Units
HF -387.9844452 Eh
MP2 -389.5629264 Eh
MP3 -389.6546478 Eh
MP4D -389.6918645 Eh
MP4DQ -389.6502352 Eh
MP4SDQ -389.6619622 Eh
MP4SDTQ -389.7318578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.3575 0.0390 0.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0826 -61.2652 -65.1508 0.8054 -0.0245 -0.4806

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Energies

Energy Value Units
SCF Done: -388.066610980 Eh

alpha-alpha T2 = 0.6910186225e-01 E2 = -0.2139333518e+00
alpha-beta T2 = 0.4228125783e+00 E2 = -0.1668973241e+01
beta-beta T2 = 0.6910186225e-01 E2 = -0.2139333518e+00
ANorm 0.1249406380e+01
E2 -0.2096839944e+01
EUMP2 -0.39016345092382e+03
Energy Value Units
HF -388.066611 Eh
MP2 -390.1634509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 -0.4486 0.0379 0.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7939 -62.0259 -66.6784 0.9026 -0.0683 -0.5692

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Energies

Energy Value Units
SCF Done: -388.097430652 Eh

Energy Value Units
HF -388.0974307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 -0.4504 0.0361 0.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7447 -62.0991 -66.5792 0.9140 -0.0773 -0.5431

JOB |

Energies

Energy Value Units
SCF Done: -388.103484718 Eh

Energy Value Units
HF -388.1034847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2780 -0.4515 0.0345 0.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7624 -62.0808 -66.5613 0.9031 -0.0791 -0.5460

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