GENERAL INFO

Title: 000158490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 2
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: -929.275195159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6395 -3.0147 0.1195 6.3958

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4012 -129.8728 -137.6794 12.5683 -2.8495 -4.5964

JOB |

Energies

Energy Value Units
SCF Done: -929.275198458 Eh
Zero-point correction 0.454323 Eh
Thermal correction to Energy 0.476231 Eh
Thermal correction to Enthalpy 0.477175 Eh
Thermal correction to Gibbs Free Energy 0.406555 Eh
Sum of electronic and zero-point Energies -928.820875 Eh
Sum of electronic and thermal Energies -928.798968 Eh
Sum of electronic and thermal Enthalpies -928.798024 Eh
Sum of electronic and thermal Free Energies -928.868644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6451 3.0056 0.0675 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8705 -129.5845 -137.7201 12.7076 2.6692 4.5800

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