GENERAL INFO

Title: 000013068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10300
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: -578.018539735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4390 -0.1024 0.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1007 -74.8078 -94.8953 -0.0001 0.0001 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -578.018539736 Eh
Zero-point correction 0.218346 Eh
Thermal correction to Energy 0.228926 Eh
Thermal correction to Enthalpy 0.229870 Eh
Thermal correction to Gibbs Free Energy 0.182242 Eh
Sum of electronic and zero-point Energies -577.800194 Eh
Sum of electronic and thermal Energies -577.789614 Eh
Sum of electronic and thermal Enthalpies -577.788670 Eh
Sum of electronic and thermal Free Energies -577.836298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4390 0.1024 0.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1007 -74.8526 -94.8949 0.0001 0.0001 0.2741

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