GENERAL INFO

Title: 000253675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClF3N4O3
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: -1511.50338707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1393 0.0312 0.8502 9.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1024 -132.4752 -115.4197 -3.6933 -5.8475 4.0851

JOB |

Energies

Energy Value Units
SCF Done: -1511.50339520 Eh
Zero-point correction 0.152124 Eh
Thermal correction to Energy 0.169405 Eh
Thermal correction to Enthalpy 0.170350 Eh
Thermal correction to Gibbs Free Energy 0.104478 Eh
Sum of electronic and zero-point Energies -1511.351271 Eh
Sum of electronic and thermal Energies -1511.333990 Eh
Sum of electronic and thermal Enthalpies -1511.333046 Eh
Sum of electronic and thermal Free Energies -1511.398918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1521 -0.0694 -0.6982 9.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3605 -132.3119 -115.4881 7.5218 6.2849 4.3002

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