GENERAL INFO

Title: 000190245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 F 2 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: -1270.65074603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8989 0.0003 -0.7741 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5002 -51.9843 -53.1678 0.0004 0.7810 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1270.65074582 Eh
Zero-point correction 0.020152 Eh
Thermal correction to Energy 0.026935 Eh
Thermal correction to Enthalpy 0.027879 Eh
Thermal correction to Gibbs Free Energy -0.011871 Eh
Sum of electronic and zero-point Energies -1270.630593 Eh
Sum of electronic and thermal Energies -1270.623811 Eh
Sum of electronic and thermal Enthalpies -1270.622867 Eh
Sum of electronic and thermal Free Energies -1270.662617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9450 -0.0001 -0.7170 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1109 -51.9846 -53.3555 0.0001 0.4047 0.0000

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