GENERAL INFO

Title: 000099616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.20496999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2840 -3.3893 2.4839 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8178 -135.1178 -136.7006 -20.3347 -7.4835 2.7188

JOB |

Energies

Energy Value Units
SCF Done: -1003.20488761 Eh
Zero-point correction 0.432069 Eh
Thermal correction to Energy 0.456868 Eh
Thermal correction to Enthalpy 0.457812 Eh
Thermal correction to Gibbs Free Energy 0.377027 Eh
Sum of electronic and zero-point Energies -1002.772819 Eh
Sum of electronic and thermal Energies -1002.748019 Eh
Sum of electronic and thermal Enthalpies -1002.747075 Eh
Sum of electronic and thermal Free Energies -1002.827860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1190 3.4834 2.5651 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7706 -137.4403 -137.0610 -23.2080 7.0600 -2.2435

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