GENERAL INFO

Title: 000162919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 Cl 2 F 8 O 2
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: -2058.53304281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 0.0005 0.0000 0.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9774 -111.2716 -108.8768 0.0022 0.0013 -2.2658

JOB |

Energies

Energy Value Units
SCF Done: -2058.53316076 Eh
Zero-point correction 0.057923 Eh
Thermal correction to Energy 0.074208 Eh
Thermal correction to Enthalpy 0.075152 Eh
Thermal correction to Gibbs Free Energy 0.012431 Eh
Sum of electronic and zero-point Energies -2058.475238 Eh
Sum of electronic and thermal Energies -2058.458953 Eh
Sum of electronic and thermal Enthalpies -2058.458009 Eh
Sum of electronic and thermal Free Energies -2058.520730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9476 0.0000 0.0000 0.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5121 -108.6841 -111.4615 -0.0001 0.0001 -2.1545

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