GENERAL INFO

Title: 000006428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 3 F 3
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: -1755.28118129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3221 -0.3042 -1.2000 1.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6669 -64.4949 -64.9908 -0.0251 -0.0506 -0.1203

JOB |

Energies

Energy Value Units
SCF Done: -1755.28115821 Eh
Zero-point correction 0.021070 Eh
Thermal correction to Energy 0.029525 Eh
Thermal correction to Enthalpy 0.030469 Eh
Thermal correction to Gibbs Free Energy -0.013495 Eh
Sum of electronic and zero-point Energies -1755.260088 Eh
Sum of electronic and thermal Energies -1755.251634 Eh
Sum of electronic and thermal Enthalpies -1755.250689 Eh
Sum of electronic and thermal Free Energies -1755.294653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2207 0.0153 -1.2599 1.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6946 -64.4671 -65.7644 -0.0159 0.2863 0.0049

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