GENERAL INFO

Title: 000010000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 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: -875.820727948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -0.2314 0.0094 0.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9541 -45.9111 -46.8598 -1.1995 0.0704 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -875.820716737 Eh
Zero-point correction 0.069822 Eh
Thermal correction to Energy 0.077314 Eh
Thermal correction to Enthalpy 0.078258 Eh
Thermal correction to Gibbs Free Energy 0.036469 Eh
Sum of electronic and zero-point Energies -875.750895 Eh
Sum of electronic and thermal Energies -875.743403 Eh
Sum of electronic and thermal Enthalpies -875.742458 Eh
Sum of electronic and thermal Free Energies -875.784248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8548 0.2047 -0.0003 0.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6963 -45.8554 -46.8601 -0.9513 -0.0029 -0.0022

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