GENERAL INFO

Title: 000009170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8238
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: -692.206368403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0002 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3629 -87.3563 -113.0084 0.0000 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -692.206317802 Eh
Zero-point correction 0.237930 Eh
Thermal correction to Energy 0.250297 Eh
Thermal correction to Enthalpy 0.251241 Eh
Thermal correction to Gibbs Free Energy 0.199171 Eh
Sum of electronic and zero-point Energies -691.968388 Eh
Sum of electronic and thermal Energies -691.956021 Eh
Sum of electronic and thermal Enthalpies -691.955077 Eh
Sum of electronic and thermal Free Energies -692.007146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3583 -87.3644 -113.0073 -0.0002 -0.0001 -0.0011

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