GENERAL INFO

Title: 000136342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69701
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: -616.053417550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 0.0000 -0.0001 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6167 -82.0599 -98.9635 0.0001 -0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -616.053417549 Eh
Zero-point correction 0.225500 Eh
Thermal correction to Energy 0.236750 Eh
Thermal correction to Enthalpy 0.237694 Eh
Thermal correction to Gibbs Free Energy 0.188386 Eh
Sum of electronic and zero-point Energies -615.827918 Eh
Sum of electronic and thermal Energies -615.816668 Eh
Sum of electronic and thermal Enthalpies -615.815724 Eh
Sum of electronic and thermal Free Energies -615.865031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9150 0.0000 0.0001 0.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6809 -82.0599 -98.9635 -0.0001 0.0001 -0.0012

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