GENERAL INFO

Title: 000062954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1118.56676177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9075 -1.1702 -2.6649 4.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0554 -150.2119 -149.8078 -10.7919 5.5660 -1.9914

JOB |

Energies

Energy Value Units
SCF Done: -1118.56678846 Eh
Zero-point correction 0.475536 Eh
Thermal correction to Energy 0.500790 Eh
Thermal correction to Enthalpy 0.501734 Eh
Thermal correction to Gibbs Free Energy 0.421539 Eh
Sum of electronic and zero-point Energies -1118.091253 Eh
Sum of electronic and thermal Energies -1118.065998 Eh
Sum of electronic and thermal Enthalpies -1118.065054 Eh
Sum of electronic and thermal Free Energies -1118.145250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9213 -1.3061 -2.5802 4.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6907 -150.3984 -149.7467 -10.0678 5.9068 -2.1975

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