GENERAL INFO

Title: 000249739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3HCl5F2
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: -2614.12822130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4135 0.1003 1.3923 1.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2762 -92.4938 -88.0705 0.5053 -0.4175 -0.5287

JOB |

Energies

Energy Value Units
SCF Done: -2614.12818666 Eh
Zero-point correction 0.038489 Eh
Thermal correction to Energy 0.049761 Eh
Thermal correction to Enthalpy 0.050706 Eh
Thermal correction to Gibbs Free Energy -0.000282 Eh
Sum of electronic and zero-point Energies -2614.089698 Eh
Sum of electronic and thermal Energies -2614.078425 Eh
Sum of electronic and thermal Enthalpies -2614.077481 Eh
Sum of electronic and thermal Free Energies -2614.128469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 0.0675 -1.4352 1.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1288 -92.3747 -88.6893 -0.7883 1.5736 -0.9052

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