GENERAL INFO

Title: 000141078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -577.923533474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 -0.5307 -0.0006 0.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4391 -76.6965 -94.7428 0.0068 0.0007 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -577.923533520 Eh
Zero-point correction 0.216055 Eh
Thermal correction to Energy 0.228239 Eh
Thermal correction to Enthalpy 0.229183 Eh
Thermal correction to Gibbs Free Energy 0.176087 Eh
Sum of electronic and zero-point Energies -577.707478 Eh
Sum of electronic and thermal Energies -577.695295 Eh
Sum of electronic and thermal Enthalpies -577.694350 Eh
Sum of electronic and thermal Free Energies -577.747447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.5307 0.0006 0.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4391 -76.7158 -94.7428 0.0000 0.0006 0.0049

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