GENERAL INFO

Title: 000062318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44415
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: -1533.47929901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 -0.5327 1.8892 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1474 -71.9322 -67.7927 -2.4484 -0.4144 0.2724

JOB |

Energies

Energy Value Units
SCF Done: -1533.47921489 Eh
Zero-point correction 0.042494 Eh
Thermal correction to Energy 0.052786 Eh
Thermal correction to Enthalpy 0.053731 Eh
Thermal correction to Gibbs Free Energy 0.004579 Eh
Sum of electronic and zero-point Energies -1533.436721 Eh
Sum of electronic and thermal Energies -1533.426428 Eh
Sum of electronic and thermal Enthalpies -1533.425484 Eh
Sum of electronic and thermal Free Energies -1533.474635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3614 -0.6106 -1.8775 2.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2137 -73.0113 -68.0287 2.1664 -0.3723 -0.3240

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