GENERAL INFO

Title: 000050255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32977
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: -1232.33099932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 2.4315 -0.0098 2.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6027 -88.9974 -85.6882 3.3663 -0.0434 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1232.33100583 Eh
Zero-point correction 0.093303 Eh
Thermal correction to Energy 0.105507 Eh
Thermal correction to Enthalpy 0.106451 Eh
Thermal correction to Gibbs Free Energy 0.052742 Eh
Sum of electronic and zero-point Energies -1232.237703 Eh
Sum of electronic and thermal Energies -1232.225499 Eh
Sum of electronic and thermal Enthalpies -1232.224554 Eh
Sum of electronic and thermal Free Energies -1232.278264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2900 2.5099 -0.0107 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2132 -91.6944 -85.6889 5.2356 -0.0310 0.0264

Report data Creative Commons License
This HTML file Creative Commons License