GENERAL INFO

Title: 000006602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3510
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: -929.313826417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6931 1.0993 -1.0305 1.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5063 -131.1913 -139.4276 0.1921 -0.6792 3.9762

JOB |

Energies

Energy Value Units
SCF Done: -929.313845938 Eh
Zero-point correction 0.454908 Eh
Thermal correction to Energy 0.477323 Eh
Thermal correction to Enthalpy 0.478268 Eh
Thermal correction to Gibbs Free Energy 0.404955 Eh
Sum of electronic and zero-point Energies -928.858938 Eh
Sum of electronic and thermal Energies -928.836522 Eh
Sum of electronic and thermal Enthalpies -928.835578 Eh
Sum of electronic and thermal Free Energies -928.908891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6862 1.0827 1.0526 1.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5581 -131.0529 -139.6235 -0.1658 -0.6819 -3.8583

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