GENERAL INFO

Title: 000154841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 1 N 2
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: -669.985990054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0618 -1.0279 -0.0002 4.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8015 -84.0877 -88.4452 0.0725 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -669.986018734 Eh
Zero-point correction 0.158805 Eh
Thermal correction to Energy 0.169077 Eh
Thermal correction to Enthalpy 0.170021 Eh
Thermal correction to Gibbs Free Energy 0.122736 Eh
Sum of electronic and zero-point Energies -669.827213 Eh
Sum of electronic and thermal Energies -669.816941 Eh
Sum of electronic and thermal Enthalpies -669.815997 Eh
Sum of electronic and thermal Free Energies -669.863283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0891 0.9127 0.0002 4.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4374 -84.0154 -88.4461 -0.1590 0.0003 0.0001

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