GENERAL INFO

Title: 000009809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 1 F 3 N 2 O 4
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: -1436.59597700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7096 0.0859 0.0010 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0332 -123.3244 -99.1871 -0.4467 0.0226 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1436.59598029 Eh
Zero-point correction 0.093601 Eh
Thermal correction to Energy 0.105949 Eh
Thermal correction to Enthalpy 0.106894 Eh
Thermal correction to Gibbs Free Energy 0.053782 Eh
Sum of electronic and zero-point Energies -1436.502379 Eh
Sum of electronic and thermal Energies -1436.490031 Eh
Sum of electronic and thermal Enthalpies -1436.489087 Eh
Sum of electronic and thermal Free Energies -1436.542199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7083 0.0964 0.0006 0.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8552 -123.3085 -99.1871 -0.5853 0.0148 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License