GENERAL INFO

Title: 000009632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 1 F 4
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: -935.697570922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 -0.5968 -2.0457 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2974 -47.5189 -42.9320 0.9067 -1.5757 1.0038

JOB |

Energies

Energy Value Units
SCF Done: -935.697590775 Eh
Zero-point correction 0.032911 Eh
Thermal correction to Energy 0.039875 Eh
Thermal correction to Enthalpy 0.040819 Eh
Thermal correction to Gibbs Free Energy 0.000713 Eh
Sum of electronic and zero-point Energies -935.664680 Eh
Sum of electronic and thermal Energies -935.657716 Eh
Sum of electronic and thermal Enthalpies -935.656772 Eh
Sum of electronic and thermal Free Energies -935.696878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5355 -0.6665 -1.9666 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2164 -47.8594 -43.1606 0.4839 -1.5210 1.5987

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