GENERAL INFO

Title: 000196974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117256
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): PBEPBE Hirshfeld
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: -500.526837802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6727 -0.6480 0.0000 0.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3061 -65.9059 -66.0347 3.3859 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -500.526853447 Eh
Zero-point correction 0.124813 Eh
Thermal correction to Energy 0.132540 Eh
Thermal correction to Enthalpy 0.133484 Eh
Thermal correction to Gibbs Free Energy 0.092233 Eh
Sum of electronic and zero-point Energies -500.402040 Eh
Sum of electronic and thermal Energies -500.394314 Eh
Sum of electronic and thermal Enthalpies -500.393370 Eh
Sum of electronic and thermal Free Energies -500.434621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6467 0.6738 0.0000 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5544 -65.6858 -66.0349 -4.0148 0.0001 0.0001

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