GENERAL INFO

Title: 000055949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 Cl 1 F 6 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: -1512.20895314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0626 6.1312 -0.0087 6.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3142 -106.1534 -109.5880 4.6029 -0.0084 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1512.20898298 Eh
Zero-point correction 0.112292 Eh
Thermal correction to Energy 0.126757 Eh
Thermal correction to Enthalpy 0.127701 Eh
Thermal correction to Gibbs Free Energy 0.069573 Eh
Sum of electronic and zero-point Energies -1512.096691 Eh
Sum of electronic and thermal Energies -1512.082226 Eh
Sum of electronic and thermal Enthalpies -1512.081282 Eh
Sum of electronic and thermal Free Energies -1512.139410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9270 -6.0614 0.0013 6.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7512 -106.1848 -109.5876 -4.3206 0.0016 0.0028

Report data Creative Commons License
This HTML file Creative Commons License