GENERAL INFO

Title: 000055937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 5 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: -914.403960681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6277 4.1074 -0.0014 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9780 -81.8206 -84.3068 5.5741 -0.0070 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -914.403959814 Eh
Zero-point correction 0.102345 Eh
Thermal correction to Energy 0.113381 Eh
Thermal correction to Enthalpy 0.114325 Eh
Thermal correction to Gibbs Free Energy 0.064996 Eh
Sum of electronic and zero-point Energies -914.301615 Eh
Sum of electronic and thermal Energies -914.290579 Eh
Sum of electronic and thermal Enthalpies -914.289635 Eh
Sum of electronic and thermal Free Energies -914.338964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5939 -4.1205 0.0000 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5630 -81.9795 -84.3068 -5.2690 0.0012 -0.0014

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