GENERAL INFO

Title: 000009666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Cl 3 F 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: -1556.97693776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0754 -0.4539 -2.5033 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8321 -54.5338 -54.2650 0.5940 0.3681 1.2499

JOB |

Energies

Energy Value Units
SCF Done: -1556.97691289 Eh
Zero-point correction 0.039042 Eh
Thermal correction to Energy 0.045833 Eh
Thermal correction to Enthalpy 0.046778 Eh
Thermal correction to Gibbs Free Energy 0.006247 Eh
Sum of electronic and zero-point Energies -1556.937871 Eh
Sum of electronic and thermal Energies -1556.931079 Eh
Sum of electronic and thermal Enthalpies -1556.930135 Eh
Sum of electronic and thermal Free Energies -1556.970666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0238 -1.1325 -2.2794 2.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8870 -53.4641 -55.4301 0.3098 0.4884 1.2987

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