GENERAL INFO

Title: Monoterpenes-02-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193100
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ 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: -390.712095020 Eh
Zero-point correction 0.236205 Eh
Thermal correction to Energy 0.245767 Eh
Thermal correction to Enthalpy 0.246711 Eh
Thermal correction to Gibbs Free Energy 0.202552 Eh
Sum of electronic and zero-point Energies -390.475890 Eh
Sum of electronic and thermal Energies -390.466328 Eh
Sum of electronic and thermal Enthalpies -390.465384 Eh
Sum of electronic and thermal Free Energies -390.509543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -0.1046 0.0137 0.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1764 -61.6845 -63.9237 -0.0972 -0.1613 -0.0986

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Energies

Energy Value Units
SCF Done: -390.712095020 Eh
Zero-point correction 0.236205 Eh
Thermal correction to Energy 0.245767 Eh
Thermal correction to Enthalpy 0.246711 Eh
Thermal correction to Gibbs Free Energy 0.202552 Eh
Sum of electronic and zero-point Energies -390.475890 Eh
Sum of electronic and thermal Energies -390.466328 Eh
Sum of electronic and thermal Enthalpies -390.465384 Eh
Sum of electronic and thermal Free Energies -390.509543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6058 -0.1046 0.0137 0.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1764 -61.6844 -63.9237 -0.0972 -0.1613 -0.0986

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Energies

Energy Value Units
SCF Done: -387.976326252 Eh

alpha-alpha T2 = 0.5733160997e-01 E2 = -0.1636782618e+00
alpha-beta T2 = 0.3342302023e+00 E2 = -0.9800003642e+00
beta-beta T2 = 0.5733160997e-01 E2 = -0.1636782618e+00
ANorm 0.1203699889e+01
E2 -0.1307356888e+01
EUMP2 -0.38928368313932e+03
Energy Value Units
HF -387.9763263 Eh
MP2 -389.2836831 Eh
MP3 -389.3564746 Eh
MP4D -389.3898261 Eh
MP4DQ -389.3638414 Eh
MP4SDTQ -389.4268504 Eh
MP4SDQ -389.3755055 Eh
CCSD -389.3766291 Eh
CCSD(T) -389.4280207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5810 -0.1228 0.0176 0.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7226 -62.5903 -65.2358 -0.0727 -0.1736 -0.0391

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Energies

Energy Value Units
SCF Done: -387.982053679 Eh

alpha-alpha T2 = 0.5897615165e-01 E2 = -0.1659707561e+00
alpha-beta T2 = 0.3393444882e+00 E2 = -0.9887639695e+00
beta-beta T2 = 0.5897615165e-01 E2 = -0.1659707561e+00
ANorm 0.1207185483e+01
E2 -0.1320705482e+01
EUMP2 -0.38930275916102e+03
Energy Value Units
HF -387.9820537 Eh
MP2 -389.3027592 Eh
MP3 -389.3743124 Eh
MP4D -389.4081608 Eh
MP4DQ -389.3813572 Eh
MP4SDQ -389.39385 Eh
MP4SDTQ -389.4474675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6878 -0.1524 0.0402 0.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8240 -63.1998 -66.3315 -0.0764 -0.2508 -0.0351

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Energies

Energy Value Units
SCF Done: -388.020621204 Eh

alpha-alpha T2 = 0.6611441048e-01 E2 = -0.1914316506e+00
alpha-beta T2 = 0.3879659961e+00 E2 = -0.1224846600e+01
beta-beta T2 = 0.6611441048e-01 E2 = -0.1914316506e+00
ANorm 0.1232961807e+01
E2 -0.1607709901e+01
EUMP2 -0.38962833110486e+03
Energy Value Units
HF -388.0206212 Eh
MP2 -389.6283311 Eh
MP3 -389.7093354 Eh
MP4D -389.7470484 Eh
MP4DQ -389.7065447 Eh
MP4SDQ -389.7177588 Eh
MP4SDTQ -389.7904217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6122 -0.1298 0.0134 0.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5548 -62.2420 -64.7519 -0.1025 -0.1760 -0.0665

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Energies

Energy Value Units
SCF Done: -388.096271384 Eh

alpha-alpha T2 = 0.7027352847e-01 E2 = -0.2212136129e+00
alpha-beta T2 = 0.4133892935e+00 E2 = -0.1682303895e+01
beta-beta T2 = 0.7027352847e-01 E2 = -0.2212136129e+00
ANorm 0.1246569834e+01
E2 -0.2124731121e+01
EUMP2 -0.39022100250507e+03
Energy Value Units
HF -388.0962714 Eh
MP2 -390.2210025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7224 -0.1509 0.0346 0.7388

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4813 -62.7625 -65.7442 -0.0742 -0.2652 -0.0296

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Energies

Energy Value Units
SCF Done: -388.125863976 Eh

Energy Value Units
HF -388.125864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7201 -0.1528 0.0308 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4748 -62.7574 -65.7250 -0.0816 -0.2600 -0.0343

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Energies

Energy Value Units
SCF Done: -388.131765213 Eh

Energy Value Units
HF -388.1317652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 -0.1524 0.0311 0.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4626 -62.7461 -65.7033 -0.0815 -0.2599 -0.0357

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