GENERAL INFO

Title: 000190248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116547
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: -929.291022788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1400 -0.6658 1.2670 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4940 -130.7180 -138.9537 -4.9077 4.7117 1.6081

JOB |

Energies

Energy Value Units
SCF Done: -929.290796396 Eh
Zero-point correction 0.454836 Eh
Thermal correction to Energy 0.477239 Eh
Thermal correction to Enthalpy 0.478183 Eh
Thermal correction to Gibbs Free Energy 0.403283 Eh
Sum of electronic and zero-point Energies -928.835960 Eh
Sum of electronic and thermal Energies -928.813558 Eh
Sum of electronic and thermal Enthalpies -928.812613 Eh
Sum of electronic and thermal Free Energies -928.887513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1194 -0.7929 1.2113 1.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8137 -131.1235 -138.4477 -5.3174 4.2284 2.3361

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