GENERAL INFO

Title: 000067880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -423.194289784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9145 -2.5610 -0.0001 3.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7477 -45.1774 -52.7467 1.6272 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -423.194286666 Eh
Zero-point correction 0.088869 Eh
Thermal correction to Energy 0.095935 Eh
Thermal correction to Enthalpy 0.096879 Eh
Thermal correction to Gibbs Free Energy 0.057105 Eh
Sum of electronic and zero-point Energies -423.105418 Eh
Sum of electronic and thermal Energies -423.098352 Eh
Sum of electronic and thermal Enthalpies -423.097407 Eh
Sum of electronic and thermal Free Energies -423.137182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8111 2.6741 0.0001 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4516 -44.9860 -52.7467 -0.6112 0.0002 0.0003

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