GENERAL INFO

Title: 000061115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45091
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: -1533.49243928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 0.0143 -1.8104 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4703 -69.3462 -67.9200 1.3130 -0.3155 -0.2418

JOB |

Energies

Energy Value Units
SCF Done: -1533.49240702 Eh
Zero-point correction 0.042777 Eh
Thermal correction to Energy 0.052938 Eh
Thermal correction to Enthalpy 0.053882 Eh
Thermal correction to Gibbs Free Energy 0.005073 Eh
Sum of electronic and zero-point Energies -1533.449630 Eh
Sum of electronic and thermal Energies -1533.439469 Eh
Sum of electronic and thermal Enthalpies -1533.438525 Eh
Sum of electronic and thermal Free Energies -1533.487334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 0.0695 -1.7957 1.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4468 -71.3840 -68.1962 2.8697 0.4313 0.1118

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