GENERAL INFO

Title: 000124104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90995
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: -929.228118661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1197 2.9572 2.4191 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2711 -138.9284 -132.5327 -11.4247 -0.8376 -2.7616

JOB |

Energies

Energy Value Units
SCF Done: -929.228007869 Eh
Zero-point correction 0.446627 Eh
Thermal correction to Energy 0.472477 Eh
Thermal correction to Enthalpy 0.473421 Eh
Thermal correction to Gibbs Free Energy 0.388813 Eh
Sum of electronic and zero-point Energies -928.781381 Eh
Sum of electronic and thermal Energies -928.755531 Eh
Sum of electronic and thermal Enthalpies -928.754587 Eh
Sum of electronic and thermal Free Energies -928.839195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1828 1.1303 -3.6467 3.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3643 -131.8100 -140.6020 2.0684 9.4509 -0.7808

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