GENERAL INFO

Title: 000154840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97377
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: -669.982523560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2887 1.5229 0.0000 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2340 -82.3703 -88.4922 -13.8974 -0.0004 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -669.982518836 Eh
Zero-point correction 0.159027 Eh
Thermal correction to Energy 0.169326 Eh
Thermal correction to Enthalpy 0.170270 Eh
Thermal correction to Gibbs Free Energy 0.122961 Eh
Sum of electronic and zero-point Energies -669.823492 Eh
Sum of electronic and thermal Energies -669.813193 Eh
Sum of electronic and thermal Enthalpies -669.812249 Eh
Sum of electronic and thermal Free Energies -669.859558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3091 -1.4781 0.0000 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4905 -81.8874 -88.4923 -13.8727 -0.0001 -0.0001

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