GENERAL INFO

Title: 000149083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84354
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: -929.311868212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 1.0347 -0.8273 1.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5023 -134.3387 -137.1767 1.5250 0.6420 1.7292

JOB |

Energies

Energy Value Units
SCF Done: -929.311952604 Eh
Zero-point correction 0.457422 Eh
Thermal correction to Energy 0.478036 Eh
Thermal correction to Enthalpy 0.478980 Eh
Thermal correction to Gibbs Free Energy 0.410884 Eh
Sum of electronic and zero-point Energies -928.854531 Eh
Sum of electronic and thermal Energies -928.833917 Eh
Sum of electronic and thermal Enthalpies -928.832973 Eh
Sum of electronic and thermal Free Energies -928.901068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 1.0545 0.8025 1.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5080 -134.4622 -137.1149 -1.5325 0.5704 -1.7728

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