GENERAL INFO

Title: 000067909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 3 F 4
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: -1893.69589820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 0.8123 1.9795 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5427 -79.1389 -74.8095 0.2553 -0.3960 0.6345

JOB |

Energies

Energy Value Units
SCF Done: -1893.69594485 Eh
Zero-point correction 0.041141 Eh
Thermal correction to Energy 0.051760 Eh
Thermal correction to Enthalpy 0.052704 Eh
Thermal correction to Gibbs Free Energy 0.003109 Eh
Sum of electronic and zero-point Energies -1893.654803 Eh
Sum of electronic and thermal Energies -1893.644185 Eh
Sum of electronic and thermal Enthalpies -1893.643241 Eh
Sum of electronic and thermal Free Energies -1893.692836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 0.9802 -1.9218 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6272 -79.3507 -75.5042 -0.5010 0.2796 -0.4926

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