GENERAL INFO

Title: 000055943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 3 I 1 N 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: -1186.28718963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2827 4.0400 -0.0016 4.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5896 -101.8089 -108.9538 2.6131 -0.0036 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1186.28703790 Eh
Zero-point correction 0.098755 Eh
Thermal correction to Energy 0.110993 Eh
Thermal correction to Enthalpy 0.111937 Eh
Thermal correction to Gibbs Free Energy 0.057770 Eh
Sum of electronic and zero-point Energies -1186.188283 Eh
Sum of electronic and thermal Energies -1186.176045 Eh
Sum of electronic and thermal Enthalpies -1186.175101 Eh
Sum of electronic and thermal Free Energies -1186.229268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9976 -3.5426 0.0006 4.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4633 -101.4368 -108.9547 -5.6121 0.0029 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License