GENERAL INFO

Title: 000011934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.067339085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 0.0120 0.0000 0.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2590 -87.5633 -92.9169 -1.2855 -0.0011 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -616.067338736 Eh
Zero-point correction 0.224047 Eh
Thermal correction to Energy 0.235063 Eh
Thermal correction to Enthalpy 0.236007 Eh
Thermal correction to Gibbs Free Energy 0.186636 Eh
Sum of electronic and zero-point Energies -615.843292 Eh
Sum of electronic and thermal Energies -615.832275 Eh
Sum of electronic and thermal Enthalpies -615.831331 Eh
Sum of electronic and thermal Free Energies -615.880703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 0.0121 0.0000 0.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2535 -87.5698 -92.9168 1.2638 -0.0012 0.0024

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