GENERAL INFO

Title: 000019341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 3 N 3 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: -1379.75503341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 7.1898 -0.0024 7.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5576 -106.6166 -102.2070 -0.2186 -0.0007 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1379.75500492 Eh
Zero-point correction 0.109995 Eh
Thermal correction to Energy 0.122437 Eh
Thermal correction to Enthalpy 0.123382 Eh
Thermal correction to Gibbs Free Energy 0.070272 Eh
Sum of electronic and zero-point Energies -1379.645010 Eh
Sum of electronic and thermal Energies -1379.632568 Eh
Sum of electronic and thermal Enthalpies -1379.631623 Eh
Sum of electronic and thermal Free Energies -1379.684733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7864 -7.1468 0.0004 7.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7115 -108.8374 -102.2071 -0.3584 -0.0029 0.0057

Report data Creative Commons License
This HTML file Creative Commons License