GENERAL INFO

Title: 000011936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6804
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: -578.024311156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6958 0.0460 -0.0030 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7775 -75.9153 -94.8987 0.3784 -0.0740 0.4793

JOB |

Energies

Energy Value Units
SCF Done: -578.024305976 Eh
Zero-point correction 0.218118 Eh
Thermal correction to Energy 0.229516 Eh
Thermal correction to Enthalpy 0.230461 Eh
Thermal correction to Gibbs Free Energy 0.180957 Eh
Sum of electronic and zero-point Energies -577.806188 Eh
Sum of electronic and thermal Energies -577.794790 Eh
Sum of electronic and thermal Enthalpies -577.793845 Eh
Sum of electronic and thermal Free Energies -577.843349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 -0.0352 0.0017 0.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8600 -75.9157 -94.9110 -0.3129 0.0063 -0.0036

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