GENERAL INFO

Title: 000006010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3926
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: -929.319340573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7448 -0.8477 0.9947 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9981 -125.1159 -134.8853 0.7174 16.4543 1.2166

JOB |

Energies

Energy Value Units
SCF Done: -929.319361597 Eh
Zero-point correction 0.456872 Eh
Thermal correction to Energy 0.478006 Eh
Thermal correction to Enthalpy 0.478950 Eh
Thermal correction to Gibbs Free Energy 0.409481 Eh
Sum of electronic and zero-point Energies -928.862489 Eh
Sum of electronic and thermal Energies -928.841356 Eh
Sum of electronic and thermal Enthalpies -928.840411 Eh
Sum of electronic and thermal Free Energies -928.909881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7394 -0.8428 1.0194 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6020 -125.1345 -135.0688 0.6102 16.7836 1.1672

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