GENERAL INFO

Title: 000197793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120653
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: -846.816494693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6116 0.0272 -0.0002 0.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3187 -108.0456 -133.4790 -2.1412 -0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -846.816509405 Eh
Zero-point correction 0.306324 Eh
Thermal correction to Energy 0.321767 Eh
Thermal correction to Enthalpy 0.322711 Eh
Thermal correction to Gibbs Free Energy 0.264197 Eh
Sum of electronic and zero-point Energies -846.510186 Eh
Sum of electronic and thermal Energies -846.494743 Eh
Sum of electronic and thermal Enthalpies -846.493799 Eh
Sum of electronic and thermal Free Energies -846.552313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 0.0382 0.0002 0.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2588 -108.1256 -133.4789 2.2577 -0.0004 -0.0003

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