GENERAL INFO

Title: 000185163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22
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: -774.302706072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1095 0.0000 0.0000 1.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8268 -108.0492 -121.4920 0.0000 0.0002 0.9308

JOB |

Energies

Energy Value Units
SCF Done: -774.302705928 Eh
Zero-point correction 0.363545 Eh
Thermal correction to Energy 0.379182 Eh
Thermal correction to Enthalpy 0.380126 Eh
Thermal correction to Gibbs Free Energy 0.321843 Eh
Sum of electronic and zero-point Energies -773.939161 Eh
Sum of electronic and thermal Energies -773.923524 Eh
Sum of electronic and thermal Enthalpies -773.922580 Eh
Sum of electronic and thermal Free Energies -773.980863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1095 0.0000 0.0000 1.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9833 -108.0489 -121.4923 0.0000 0.0000 0.9281

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