GENERAL INFO

Title: 000249738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3HCl4F3
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: -2253.90966802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2921 -0.1037 2.1435 2.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9151 -84.7336 -82.6489 -0.3877 0.3899 -0.2288

JOB |

Energies

Energy Value Units
SCF Done: -2253.90966709 Eh
Zero-point correction 0.039765 Eh
Thermal correction to Energy 0.050723 Eh
Thermal correction to Enthalpy 0.051667 Eh
Thermal correction to Gibbs Free Energy 0.001329 Eh
Sum of electronic and zero-point Energies -2253.869902 Eh
Sum of electronic and thermal Energies -2253.858944 Eh
Sum of electronic and thermal Enthalpies -2253.858000 Eh
Sum of electronic and thermal Free Energies -2253.908338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1239 0.0053 -2.1619 2.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9952 -84.7541 -83.4417 0.3696 0.3590 -0.1794

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