GENERAL INFO

Title: 000028039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18131
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: -846.851667182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 0.1750 0.0000 0.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1214 -108.6819 -136.2742 -0.7244 0.0006 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -846.851692723 Eh
Zero-point correction 0.305185 Eh
Thermal correction to Energy 0.321462 Eh
Thermal correction to Enthalpy 0.322406 Eh
Thermal correction to Gibbs Free Energy 0.262707 Eh
Sum of electronic and zero-point Energies -846.546508 Eh
Sum of electronic and thermal Energies -846.530231 Eh
Sum of electronic and thermal Enthalpies -846.529287 Eh
Sum of electronic and thermal Free Energies -846.588986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7722 0.1873 0.0000 0.7946

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1801 -108.7127 -136.2746 -0.7439 0.0006 -0.0023

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