GENERAL INFO

Title: 000075523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -922.925250178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0579 -118.6633 -147.6945 -0.6002 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -922.925250181 Eh
Zero-point correction 0.317141 Eh
Thermal correction to Energy 0.333711 Eh
Thermal correction to Enthalpy 0.334655 Eh
Thermal correction to Gibbs Free Energy 0.273272 Eh
Sum of electronic and zero-point Energies -922.608109 Eh
Sum of electronic and thermal Energies -922.591540 Eh
Sum of electronic and thermal Enthalpies -922.590595 Eh
Sum of electronic and thermal Free Energies -922.651979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0580 -118.6633 -147.6945 0.6000 0.0001 -0.0001

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