GENERAL INFO

Title: 000223110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9Cl9F3
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: -4781.46395206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 0.3664 0.0000 0.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7157 -184.9647 -177.1139 -0.0046 -0.0025 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -4781.46394670 Eh
Zero-point correction 0.069529 Eh
Thermal correction to Energy 0.092040 Eh
Thermal correction to Enthalpy 0.092984 Eh
Thermal correction to Gibbs Free Energy 0.013316 Eh
Sum of electronic and zero-point Energies -4781.394417 Eh
Sum of electronic and thermal Energies -4781.371906 Eh
Sum of electronic and thermal Enthalpies -4781.370962 Eh
Sum of electronic and thermal Free Energies -4781.450630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3387 -0.3676 0.0000 0.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7020 -184.9491 -177.1139 0.0096 -0.0013 -0.0006

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