GENERAL INFO

Title: 000101892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10
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: -500.628505875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4426 0.3945 -0.5307 0.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4033 -65.4442 -81.6072 -0.9404 0.1000 -0.4932

JOB |

Energies

Energy Value Units
SCF Done: -500.628515037 Eh
Zero-point correction 0.181830 Eh
Thermal correction to Energy 0.191175 Eh
Thermal correction to Enthalpy 0.192119 Eh
Thermal correction to Gibbs Free Energy 0.147432 Eh
Sum of electronic and zero-point Energies -500.446685 Eh
Sum of electronic and thermal Energies -500.437340 Eh
Sum of electronic and thermal Enthalpies -500.436396 Eh
Sum of electronic and thermal Free Energies -500.481083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4395 -0.3816 0.5424 0.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3994 -65.4836 -81.5289 0.9338 -0.3366 -0.7696

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