GENERAL INFO

Title: 000294279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14Cl2F4O2
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: -1820.12262914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1867 -0.4932 -0.2602 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0455 -118.1149 -113.2714 -1.0233 8.0941 -2.5851

JOB |

Energies

Energy Value Units
SCF Done: -1820.12244489 Eh
Zero-point correction 0.223769 Eh
Thermal correction to Energy 0.243633 Eh
Thermal correction to Enthalpy 0.244578 Eh
Thermal correction to Gibbs Free Energy 0.175505 Eh
Sum of electronic and zero-point Energies -1819.898676 Eh
Sum of electronic and thermal Energies -1819.878812 Eh
Sum of electronic and thermal Enthalpies -1819.877867 Eh
Sum of electronic and thermal Free Energies -1819.946940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1804 -0.5448 0.1294 0.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7280 -118.5932 -112.0874 4.4503 6.4678 2.0807

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