GENERAL INFO

Title: 000000231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.442654426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4876 0.5220 1.0350 1.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2844 -136.4507 -131.2738 -5.0898 2.4724 -7.2230

JOB |

Energies

Energy Value Units
SCF Done: -930.442617516 Eh
Zero-point correction 0.469172 Eh
Thermal correction to Energy 0.495407 Eh
Thermal correction to Enthalpy 0.496351 Eh
Thermal correction to Gibbs Free Energy 0.408709 Eh
Sum of electronic and zero-point Energies -929.973446 Eh
Sum of electronic and thermal Energies -929.947210 Eh
Sum of electronic and thermal Enthalpies -929.946266 Eh
Sum of electronic and thermal Free Energies -930.033909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4844 0.5119 1.0417 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7256 -136.6980 -132.6215 -5.1134 3.0642 -6.9558

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