GENERAL INFO

Title: 000035165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 6 N 3
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: -1031.95988862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.8061 0.3415 4.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3460 -84.9126 -88.5558 -0.0017 -0.0228 0.4286

JOB |

Energies

Energy Value Units
SCF Done: -1031.95989243 Eh
Zero-point correction 0.123547 Eh
Thermal correction to Energy 0.138635 Eh
Thermal correction to Enthalpy 0.139579 Eh
Thermal correction to Gibbs Free Energy 0.078258 Eh
Sum of electronic and zero-point Energies -1031.836345 Eh
Sum of electronic and thermal Energies -1031.821258 Eh
Sum of electronic and thermal Enthalpies -1031.820314 Eh
Sum of electronic and thermal Free Energies -1031.881635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 4.8039 -0.3724 4.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3460 -84.6013 -88.5481 -0.0003 0.0051 0.3087

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