GENERAL INFO

Title: 000009161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8247
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: -461.437932716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5362 0.0000 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3417 -59.6355 -75.6232 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -461.437932718 Eh
Zero-point correction 0.156902 Eh
Thermal correction to Energy 0.164678 Eh
Thermal correction to Enthalpy 0.165622 Eh
Thermal correction to Gibbs Free Energy 0.124448 Eh
Sum of electronic and zero-point Energies -461.281031 Eh
Sum of electronic and thermal Energies -461.273255 Eh
Sum of electronic and thermal Enthalpies -461.272311 Eh
Sum of electronic and thermal Free Energies -461.313485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5362 0.0000 0.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3417 -59.6430 -75.6232 -0.0001 0.0000 0.0000

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