GENERAL INFO

Title: 000028042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18132
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: -846.849819993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2246 -0.2126 0.0004 1.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5962 -110.5898 -136.2847 -0.7977 0.0030 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -846.849836142 Eh
Zero-point correction 0.305206 Eh
Thermal correction to Energy 0.321473 Eh
Thermal correction to Enthalpy 0.322417 Eh
Thermal correction to Gibbs Free Energy 0.262604 Eh
Sum of electronic and zero-point Energies -846.544630 Eh
Sum of electronic and thermal Energies -846.528364 Eh
Sum of electronic and thermal Enthalpies -846.527419 Eh
Sum of electronic and thermal Free Energies -846.587232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2260 0.2044 0.0004 1.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8229 -110.6036 -136.2850 -0.7263 -0.0028 0.0017

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