GENERAL INFO

Title: 000067714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 1 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: -910.481153506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5827 0.2467 0.5101 0.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5516 -48.0058 -42.7227 -0.5136 1.3426 -0.3903

JOB |

Energies

Energy Value Units
SCF Done: -910.481162690 Eh
Zero-point correction 0.021706 Eh
Thermal correction to Energy 0.028539 Eh
Thermal correction to Enthalpy 0.029483 Eh
Thermal correction to Gibbs Free Energy -0.010577 Eh
Sum of electronic and zero-point Energies -910.459457 Eh
Sum of electronic and thermal Energies -910.452624 Eh
Sum of electronic and thermal Enthalpies -910.451680 Eh
Sum of electronic and thermal Free Energies -910.491740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7358 -0.3401 -0.0567 0.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7303 -46.2282 -45.7997 -1.2095 -2.1739 1.9255

Report data Creative Commons License
This HTML file Creative Commons License