GENERAL INFO

Title: 000066233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 F 3 O 1
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: -1868.46387457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6206 -0.4238 -0.2258 0.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9793 -80.6956 -74.2590 -1.8052 -1.2363 2.2187

JOB |

Energies

Energy Value Units
SCF Done: -1868.46380364 Eh
Zero-point correction 0.029607 Eh
Thermal correction to Energy 0.040223 Eh
Thermal correction to Enthalpy 0.041167 Eh
Thermal correction to Gibbs Free Energy -0.008657 Eh
Sum of electronic and zero-point Energies -1868.434197 Eh
Sum of electronic and thermal Energies -1868.423581 Eh
Sum of electronic and thermal Enthalpies -1868.422636 Eh
Sum of electronic and thermal Free Energies -1868.472461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5662 -0.2893 -0.4602 0.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7719 -74.0617 -81.4336 1.7204 1.3240 1.2901

Report data Creative Commons License
This HTML file Creative Commons License