GENERAL INFO

Title: 000136197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 3 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: -679.242347130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1289 -1.5148 0.0065 4.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2643 -53.6538 -75.6300 -8.5020 0.0097 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -679.242337492 Eh
Zero-point correction 0.134036 Eh
Thermal correction to Energy 0.144823 Eh
Thermal correction to Enthalpy 0.145768 Eh
Thermal correction to Gibbs Free Energy 0.098509 Eh
Sum of electronic and zero-point Energies -679.108302 Eh
Sum of electronic and thermal Energies -679.097514 Eh
Sum of electronic and thermal Enthalpies -679.096570 Eh
Sum of electronic and thermal Free Energies -679.143828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0506 1.7136 -0.0016 4.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6398 -54.3661 -75.6296 8.4643 -0.0108 -0.0041

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