GENERAL INFO

Title: 000115243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93898
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: -500.526317258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 -0.4358 0.0000 0.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3587 -63.0805 -66.0006 -9.4329 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -500.526330689 Eh
Zero-point correction 0.124780 Eh
Thermal correction to Energy 0.132520 Eh
Thermal correction to Enthalpy 0.133464 Eh
Thermal correction to Gibbs Free Energy 0.092193 Eh
Sum of electronic and zero-point Energies -500.401551 Eh
Sum of electronic and thermal Energies -500.393811 Eh
Sum of electronic and thermal Enthalpies -500.392866 Eh
Sum of electronic and thermal Free Energies -500.434138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 0.4338 0.0000 0.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8044 -62.6861 -66.0008 -9.6897 0.0001 0.0000

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