GENERAL INFO

Title: 000096405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 1 N 1
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: -500.524021814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1772 1.7654 0.0000 2.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4354 -59.2095 -65.9941 1.8713 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -500.524023277 Eh
Zero-point correction 0.124534 Eh
Thermal correction to Energy 0.132284 Eh
Thermal correction to Enthalpy 0.133228 Eh
Thermal correction to Gibbs Free Energy 0.091896 Eh
Sum of electronic and zero-point Energies -500.399490 Eh
Sum of electronic and thermal Energies -500.391739 Eh
Sum of electronic and thermal Enthalpies -500.390795 Eh
Sum of electronic and thermal Free Energies -500.432127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1638 -1.7817 0.0000 2.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2036 -59.2599 -65.9942 -1.9286 0.0001 0.0002

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