GENERAL INFO

Title: 000136767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69322
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: -577.986690016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7645 0.0352 0.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5564 -74.8501 -92.8578 -0.0001 -0.0001 2.9394

JOB |

Energies

Energy Value Units
SCF Done: -577.986689851 Eh
Zero-point correction 0.219203 Eh
Thermal correction to Energy 0.229855 Eh
Thermal correction to Enthalpy 0.230799 Eh
Thermal correction to Gibbs Free Energy 0.182899 Eh
Sum of electronic and zero-point Energies -577.767487 Eh
Sum of electronic and thermal Energies -577.756835 Eh
Sum of electronic and thermal Enthalpies -577.755891 Eh
Sum of electronic and thermal Free Energies -577.803790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7640 0.0445 0.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5564 -74.8249 -92.9274 -0.0001 -0.0001 -2.7324

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