GENERAL INFO

Title: 000013957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -928.109009185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7522 -0.5273 -2.6531 7.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6076 -126.4146 -135.1372 2.7012 -12.2084 -1.1153

JOB |

Energies

Energy Value Units
SCF Done: -928.108999691 Eh
Zero-point correction 0.433240 Eh
Thermal correction to Energy 0.454173 Eh
Thermal correction to Enthalpy 0.455118 Eh
Thermal correction to Gibbs Free Energy 0.386157 Eh
Sum of electronic and zero-point Energies -927.675759 Eh
Sum of electronic and thermal Energies -927.654826 Eh
Sum of electronic and thermal Enthalpies -927.653882 Eh
Sum of electronic and thermal Free Energies -927.722843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7396 0.5296 2.6846 7.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8515 -126.4402 -135.3795 -2.7281 12.7993 -1.1196

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