GENERAL INFO

Title: 000194630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115398
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: -1079.59518341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3063 -4.2582 -1.5944 5.6219

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8022 -136.2658 -143.5720 -0.9795 -8.3590 -0.1489

JOB |

Energies

Energy Value Units
SCF Done: -1079.59519197 Eh
Zero-point correction 0.457153 Eh
Thermal correction to Energy 0.484693 Eh
Thermal correction to Enthalpy 0.485637 Eh
Thermal correction to Gibbs Free Energy 0.394056 Eh
Sum of electronic and zero-point Energies -1079.138038 Eh
Sum of electronic and thermal Energies -1079.110499 Eh
Sum of electronic and thermal Enthalpies -1079.109555 Eh
Sum of electronic and thermal Free Energies -1079.201136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4930 -4.2713 1.0810 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7117 -136.2926 -143.1334 3.6109 -7.3253 1.3806

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