GENERAL INFO

Title: 000101673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 4 F 3
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: -2253.91325958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6157 0.1283 -1.2032 1.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8163 -84.6531 -82.1319 0.0235 -2.7591 -0.4660

JOB |

Energies

Energy Value Units
SCF Done: -2253.91327346 Eh
Zero-point correction 0.039837 Eh
Thermal correction to Energy 0.050731 Eh
Thermal correction to Enthalpy 0.051675 Eh
Thermal correction to Gibbs Free Energy 0.001119 Eh
Sum of electronic and zero-point Energies -2253.873437 Eh
Sum of electronic and thermal Energies -2253.862543 Eh
Sum of electronic and thermal Enthalpies -2253.861599 Eh
Sum of electronic and thermal Free Energies -2253.912155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8144 0.1768 -1.0718 1.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9474 -84.6401 -83.1336 0.0674 -3.4475 -0.5375

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