GENERAL INFO

Title: 000227054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O2
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: -928.112131155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6252 0.7423 2.2773 5.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9844 -128.5538 -131.5622 -9.8224 2.2438 -1.5577

JOB |

Energies

Energy Value Units
SCF Done: -928.112133836 Eh
Zero-point correction 0.433892 Eh
Thermal correction to Energy 0.454513 Eh
Thermal correction to Enthalpy 0.455457 Eh
Thermal correction to Gibbs Free Energy 0.387193 Eh
Sum of electronic and zero-point Energies -927.678242 Eh
Sum of electronic and thermal Energies -927.657621 Eh
Sum of electronic and thermal Enthalpies -927.656677 Eh
Sum of electronic and thermal Free Energies -927.724941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6267 0.6988 2.2880 5.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8267 -128.6854 -131.6153 -10.5121 2.7002 -1.4016

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