GENERAL INFO

Title: 000102242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82133
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: -928.087757559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -2.8054 -2.6829 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8498 -129.6795 -130.7461 2.4470 -2.7360 -0.2940

JOB |

Energies

Energy Value Units
SCF Done: -928.087724086 Eh
Zero-point correction 0.433503 Eh
Thermal correction to Energy 0.454729 Eh
Thermal correction to Enthalpy 0.455673 Eh
Thermal correction to Gibbs Free Energy 0.384098 Eh
Sum of electronic and zero-point Energies -927.654221 Eh
Sum of electronic and thermal Energies -927.632995 Eh
Sum of electronic and thermal Enthalpies -927.632051 Eh
Sum of electronic and thermal Free Energies -927.703626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9660 3.0813 2.3504 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5967 -129.4780 -131.0227 -2.2858 3.4040 -0.3328

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