GENERAL INFO

Title: 000243659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3Cl4F2
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: -2153.52839015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7060 -0.1208 -0.3577 1.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7772 -76.4685 -77.8869 0.1194 -0.7999 -0.3688

JOB |

Energies

Energy Value Units
SCF Done: -2153.52837364 Eh
Zero-point correction 0.025178 Eh
Thermal correction to Energy 0.035001 Eh
Thermal correction to Enthalpy 0.035945 Eh
Thermal correction to Gibbs Free Energy -0.012898 Eh
Sum of electronic and zero-point Energies -2153.503196 Eh
Sum of electronic and thermal Energies -2153.493373 Eh
Sum of electronic and thermal Enthalpies -2153.492428 Eh
Sum of electronic and thermal Free Energies -2153.541272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 0.0040 0.5144 1.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2654 -76.4435 -78.2462 -0.3262 1.2226 -0.1774

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