GENERAL INFO

Title: Monoterpenes-26-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193076
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: -390.697621278 Eh
Zero-point correction 0.233707 Eh
Thermal correction to Energy 0.244568 Eh
Thermal correction to Enthalpy 0.245512 Eh
Thermal correction to Gibbs Free Energy 0.198116 Eh
Sum of electronic and zero-point Energies -390.463915 Eh
Sum of electronic and thermal Energies -390.453053 Eh
Sum of electronic and thermal Enthalpies -390.452109 Eh
Sum of electronic and thermal Free Energies -390.499505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2158 0.0474 -0.0767 0.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2281 -61.5746 -63.2212 0.4637 -0.2202 0.3084

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Energies

Energy Value Units
SCF Done: -390.697621278 Eh
Zero-point correction 0.233707 Eh
Thermal correction to Energy 0.244568 Eh
Thermal correction to Enthalpy 0.245512 Eh
Thermal correction to Gibbs Free Energy 0.198116 Eh
Sum of electronic and zero-point Energies -390.463915 Eh
Sum of electronic and thermal Energies -390.453053 Eh
Sum of electronic and thermal Enthalpies -390.452109 Eh
Sum of electronic and thermal Free Energies -390.499505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2158 0.0474 -0.0767 0.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2281 -61.5746 -63.2212 0.4637 -0.2202 0.3084

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Energies

Energy Value Units
SCF Done: -387.956366310 Eh

alpha-alpha T2 = 0.5725413043e-01 E2 = -0.1631016869e+00
alpha-beta T2 = 0.3344847624e+00 E2 = -0.9779332561e+00
beta-beta T2 = 0.5725413043e-01 E2 = -0.1631016869e+00
ANorm 0.1203741261e+01
E2 -0.1304136630e+01
EUMP2 -0.38926050294034e+03
Energy Value Units
HF -387.9563663 Eh
MP2 -389.2605029 Eh
MP3 -389.3342568 Eh
MP4D -389.3673224 Eh
MP4DQ -389.3407509 Eh
MP4SDTQ -389.4030768 Eh
MP4SDQ -389.3520139 Eh
CCSD -389.3533173 Eh
CCSD(T) -389.4042688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 0.0762 -0.0866 0.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2711 -62.1892 -64.6261 0.5748 -0.2943 0.3427

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Energies

Energy Value Units
SCF Done: -387.961523676 Eh

alpha-alpha T2 = 0.5900411465e-01 E2 = -0.1654607343e+00
alpha-beta T2 = 0.3399338110e+00 E2 = -0.9869005794e+00
beta-beta T2 = 0.5900411465e-01 E2 = -0.1654607343e+00
ANorm 0.1207452707e+01
E2 -0.1317822048e+01
EUMP2 -0.38927934572420e+03
Energy Value Units
HF -387.9615237 Eh
MP2 -389.2793457 Eh
MP3 -389.3517899 Eh
MP4D -389.3853797 Eh
MP4DQ -389.3579386 Eh
MP4SDQ -389.3700339 Eh
MP4SDTQ -389.4234912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2448 0.0916 -0.0726 0.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0308 -62.9003 -65.5050 0.5492 -0.3199 0.3707

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Energies

Energy Value Units
SCF Done: -388.002007843 Eh

alpha-alpha T2 = 0.6588654482e-01 E2 = -0.1902439630e+00
alpha-beta T2 = 0.3873537561e+00 E2 = -0.1219890655e+01
beta-beta T2 = 0.6588654482e-01 E2 = -0.1902439630e+00
ANorm 0.1232528639e+01
E2 -0.1600378582e+01
EUMP2 -0.38960238642475e+03
Energy Value Units
HF -388.0020078 Eh
MP2 -389.6023864 Eh
MP3 -389.6848139 Eh
MP4D -389.7220083 Eh
MP4DQ -389.6809952 Eh
MP4SDQ -389.6918239 Eh
MP4SDTQ -389.7638676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2446 0.0709 -0.0846 0.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8992 -62.0014 -64.0537 0.4883 -0.3009 0.3309

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Energies

Energy Value Units
SCF Done: -388.077441139 Eh

alpha-alpha T2 = 0.7010180774e-01 E2 = -0.2202356427e+00
alpha-beta T2 = 0.4131422839e+00 E2 = -0.1678089611e+01
beta-beta T2 = 0.7010180774e-01 E2 = -0.2202356427e+00
ANorm 0.1246332981e+01
E2 -0.2118560896e+01
EUMP2 -0.39019600203505e+03
Energy Value Units
HF -388.0774411 Eh
MP2 -390.196002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2402 0.0696 -0.0786 0.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4757 -62.5569 -64.9366 0.4964 -0.2864 0.3657

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Energies

Energy Value Units
SCF Done: -388.107595094 Eh

Energy Value Units
HF -388.1075951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2425 0.0684 -0.0790 0.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5194 -62.5813 -64.8757 0.4960 -0.2885 0.3664

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Energies

Energy Value Units
SCF Done: -388.113590915 Eh

Energy Value Units
HF -388.1135909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2428 0.0684 -0.0779 0.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5202 -62.5745 -64.8543 0.4951 -0.2860 0.3641

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