GENERAL INFO

Title: 000028044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16
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: -846.846711656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3725 -0.7297 -0.0033 0.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8035 -108.4735 -136.2975 -1.4816 0.1738 0.1614

JOB |

Energies

Energy Value Units
SCF Done: -846.846650489 Eh
Zero-point correction 0.305733 Eh
Thermal correction to Energy 0.321904 Eh
Thermal correction to Enthalpy 0.322849 Eh
Thermal correction to Gibbs Free Energy 0.263203 Eh
Sum of electronic and zero-point Energies -846.540917 Eh
Sum of electronic and thermal Energies -846.524746 Eh
Sum of electronic and thermal Enthalpies -846.523802 Eh
Sum of electronic and thermal Free Energies -846.583447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 0.7135 0.0014 0.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7096 -108.7116 -136.2973 1.4738 -0.0002 0.0044

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