GENERAL INFO

Title: 000008462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 3 N 1 O 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: -1232.32015139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0524 -4.2468 -0.0034 4.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3669 -82.9472 -85.7064 -2.8807 -0.0248 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1232.32017265 Eh
Zero-point correction 0.093141 Eh
Thermal correction to Energy 0.103602 Eh
Thermal correction to Enthalpy 0.104546 Eh
Thermal correction to Gibbs Free Energy 0.056051 Eh
Sum of electronic and zero-point Energies -1232.227032 Eh
Sum of electronic and thermal Energies -1232.216571 Eh
Sum of electronic and thermal Enthalpies -1232.215627 Eh
Sum of electronic and thermal Free Energies -1232.264122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5109 -4.3454 0.0023 4.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1460 -84.7595 -85.7071 4.6170 -0.0110 0.0110

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