GENERAL INFO

Title: 000061112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 F 5
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: -1533.48551817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6415 0.5416 1.4548 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9553 -71.3503 -68.4932 -0.0399 1.6649 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -1533.48551447 Eh
Zero-point correction 0.042628 Eh
Thermal correction to Energy 0.052872 Eh
Thermal correction to Enthalpy 0.053816 Eh
Thermal correction to Gibbs Free Energy 0.005201 Eh
Sum of electronic and zero-point Energies -1533.442886 Eh
Sum of electronic and thermal Energies -1533.432643 Eh
Sum of electronic and thermal Enthalpies -1533.431699 Eh
Sum of electronic and thermal Free Energies -1533.480313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7037 0.5348 -1.4284 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3396 -71.4727 -68.6415 0.3224 1.2270 0.1648

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