GENERAL INFO

Title: 000028040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18120
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: -846.849966304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0907 0.5441 0.0001 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5276 -110.2209 -136.2768 1.7989 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -846.849966631 Eh
Zero-point correction 0.305066 Eh
Thermal correction to Energy 0.321393 Eh
Thermal correction to Enthalpy 0.322337 Eh
Thermal correction to Gibbs Free Energy 0.262349 Eh
Sum of electronic and zero-point Energies -846.544901 Eh
Sum of electronic and thermal Energies -846.528574 Eh
Sum of electronic and thermal Enthalpies -846.527630 Eh
Sum of electronic and thermal Free Energies -846.587617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0990 -0.5271 0.0001 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6739 -110.3111 -136.2768 1.6398 -0.0004 -0.0005

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