GENERAL INFO

Title: 000294165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2F4O2
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: -1931.88480241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4702 -0.8941 2.3478 3.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1416 -131.1288 -129.9524 0.8070 -6.3344 -2.8495

JOB |

Energies

Energy Value Units
SCF Done: -1931.88480978 Eh
Zero-point correction 0.197799 Eh
Thermal correction to Energy 0.217680 Eh
Thermal correction to Enthalpy 0.218624 Eh
Thermal correction to Gibbs Free Energy 0.148429 Eh
Sum of electronic and zero-point Energies -1931.687011 Eh
Sum of electronic and thermal Energies -1931.667130 Eh
Sum of electronic and thermal Enthalpies -1931.666186 Eh
Sum of electronic and thermal Free Energies -1931.736380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1728 -1.6222 -2.2494 3.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9341 -132.9765 -127.9507 5.5824 5.4155 1.8374

Report data Creative Commons License
This HTML file Creative Commons License