GENERAL INFO

Title: 000178845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 F 6 N 2 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: -1740.97497234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8874 0.3693 0.2488 1.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6971 -136.5114 -132.7115 13.9979 -0.7060 -0.3668

JOB |

Energies

Energy Value Units
SCF Done: -1740.97503799 Eh
Zero-point correction 0.173729 Eh
Thermal correction to Energy 0.195334 Eh
Thermal correction to Enthalpy 0.196278 Eh
Thermal correction to Gibbs Free Energy 0.117864 Eh
Sum of electronic and zero-point Energies -1740.801309 Eh
Sum of electronic and thermal Energies -1740.779704 Eh
Sum of electronic and thermal Enthalpies -1740.778760 Eh
Sum of electronic and thermal Free Energies -1740.857174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9181 -0.1904 -0.2155 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7101 -134.3378 -132.8299 -13.3091 -0.4830 -0.2690

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