GENERAL INFO

Title: 000037137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 1 F 6 N 1 O 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: -1759.52899554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2298 4.6694 -0.3032 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2869 -131.7083 -133.1844 10.7601 3.3513 -1.7957

JOB |

Energies

Energy Value Units
SCF Done: -1759.52900278 Eh
Zero-point correction 0.137588 Eh
Thermal correction to Energy 0.158001 Eh
Thermal correction to Enthalpy 0.158945 Eh
Thermal correction to Gibbs Free Energy 0.084148 Eh
Sum of electronic and zero-point Energies -1759.391415 Eh
Sum of electronic and thermal Energies -1759.371002 Eh
Sum of electronic and thermal Enthalpies -1759.370058 Eh
Sum of electronic and thermal Free Energies -1759.444855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3539 4.1299 -2.1831 4.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2194 -134.7316 -131.1259 10.5347 0.8619 -2.3947

Report data Creative Commons License
This HTML file Creative Commons License