GENERAL INFO

Title: 000127445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.43379230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9755 0.5345 0.0506 1.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7174 -153.2303 -136.3233 -4.6151 -1.0885 -5.0219

JOB |

Energies

Energy Value Units
SCF Done: -1079.43381848 Eh
Zero-point correction 0.451268 Eh
Thermal correction to Energy 0.480858 Eh
Thermal correction to Enthalpy 0.481802 Eh
Thermal correction to Gibbs Free Energy 0.384553 Eh
Sum of electronic and zero-point Energies -1078.982550 Eh
Sum of electronic and thermal Energies -1078.952961 Eh
Sum of electronic and thermal Enthalpies -1078.952017 Eh
Sum of electronic and thermal Free Energies -1079.049265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9442 0.5719 -0.1477 1.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5757 -155.0398 -134.9608 -4.1724 0.2940 -0.0688

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