GENERAL INFO

Title: 000009154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10
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: -614.887105959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 0.0000 -0.0001 0.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6088 -76.8295 -99.8389 -0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -614.887105957 Eh
Zero-point correction 0.203414 Eh
Thermal correction to Energy 0.213871 Eh
Thermal correction to Enthalpy 0.214815 Eh
Thermal correction to Gibbs Free Energy 0.167475 Eh
Sum of electronic and zero-point Energies -614.683692 Eh
Sum of electronic and thermal Energies -614.673235 Eh
Sum of electronic and thermal Enthalpies -614.672291 Eh
Sum of electronic and thermal Free Energies -614.719631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4247 0.0000 0.0001 0.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6006 -76.8295 -99.8389 0.0001 -0.0001 0.0000

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