GENERAL INFO

Title: 000248525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClF3N4
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: -1246.76346185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9702 -4.8180 0.0034 7.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9161 -89.4078 -91.0115 14.6548 0.0018 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1246.76344782 Eh
Zero-point correction 0.112377 Eh
Thermal correction to Energy 0.124536 Eh
Thermal correction to Enthalpy 0.125481 Eh
Thermal correction to Gibbs Free Energy 0.072057 Eh
Sum of electronic and zero-point Energies -1246.651071 Eh
Sum of electronic and thermal Energies -1246.638911 Eh
Sum of electronic and thermal Enthalpies -1246.637967 Eh
Sum of electronic and thermal Free Energies -1246.691391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6639 -5.1745 -0.0043 7.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3022 -85.4061 -91.0114 -15.7272 0.0128 0.0004

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