GENERAL INFO

Title: 000015256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.965501539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0462 0.2068 0.0000 0.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1402 -70.1307 -87.7892 0.8803 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -539.965503594 Eh
Zero-point correction 0.212271 Eh
Thermal correction to Energy 0.222930 Eh
Thermal correction to Enthalpy 0.223875 Eh
Thermal correction to Gibbs Free Energy 0.176352 Eh
Sum of electronic and zero-point Energies -539.753232 Eh
Sum of electronic and thermal Energies -539.742573 Eh
Sum of electronic and thermal Enthalpies -539.741629 Eh
Sum of electronic and thermal Free Energies -539.789152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 -0.2058 0.0000 0.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1051 -70.1478 -87.7891 -0.9581 0.0001 0.0003

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