GENERAL INFO

Title: 000201599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119495
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: -929.318395665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2037 -0.3546 -0.5021 3.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4855 -127.3619 -135.8534 9.2935 -15.5232 4.0229

JOB |

Energies

Energy Value Units
SCF Done: -929.318411257 Eh
Zero-point correction 0.456901 Eh
Thermal correction to Energy 0.478118 Eh
Thermal correction to Enthalpy 0.479062 Eh
Thermal correction to Gibbs Free Energy 0.408778 Eh
Sum of electronic and zero-point Energies -928.861510 Eh
Sum of electronic and thermal Energies -928.840293 Eh
Sum of electronic and thermal Enthalpies -928.839349 Eh
Sum of electronic and thermal Free Energies -928.909633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2015 -0.3574 -0.5145 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9453 -127.2199 -136.2928 8.8725 -16.0458 3.8886

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