GENERAL INFO

Title: 000115017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8
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: -461.383548945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9528 0.1364 0.0000 0.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9074 -60.0523 -75.5672 0.7265 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -461.383548953 Eh
Zero-point correction 0.153740 Eh
Thermal correction to Energy 0.162846 Eh
Thermal correction to Enthalpy 0.163790 Eh
Thermal correction to Gibbs Free Energy 0.119572 Eh
Sum of electronic and zero-point Energies -461.229809 Eh
Sum of electronic and thermal Energies -461.220703 Eh
Sum of electronic and thermal Enthalpies -461.219759 Eh
Sum of electronic and thermal Free Energies -461.263977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9528 0.1364 0.0000 0.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9903 -60.0525 -75.5672 0.7199 0.0003 -0.0001

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