GENERAL INFO

Title: 000005954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -692.204195296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 0.0443 0.0000 0.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3265 -88.0801 -113.0827 0.1080 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -692.204197384 Eh
Zero-point correction 0.237541 Eh
Thermal correction to Energy 0.249807 Eh
Thermal correction to Enthalpy 0.250751 Eh
Thermal correction to Gibbs Free Energy 0.199128 Eh
Sum of electronic and zero-point Energies -691.966657 Eh
Sum of electronic and thermal Energies -691.954391 Eh
Sum of electronic and thermal Enthalpies -691.953447 Eh
Sum of electronic and thermal Free Energies -692.005069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -0.0443 0.0000 0.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3266 -88.0806 -113.0827 -0.1087 0.0000 0.0004

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