GENERAL INFO

Title: 000034382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 3 F 7
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: -2230.40893367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2082 0.4055 -0.2323 1.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3453 -99.2406 -98.4157 0.2154 0.0023 0.0893

JOB |

Energies

Energy Value Units
SCF Done: -2230.40894070 Eh
Zero-point correction 0.043074 Eh
Thermal correction to Energy 0.057569 Eh
Thermal correction to Enthalpy 0.058514 Eh
Thermal correction to Gibbs Free Energy 0.000454 Eh
Sum of electronic and zero-point Energies -2230.365867 Eh
Sum of electronic and thermal Energies -2230.351371 Eh
Sum of electronic and thermal Enthalpies -2230.350427 Eh
Sum of electronic and thermal Free Energies -2230.408487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2081 0.3474 0.3130 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4395 -99.1867 -98.5266 -0.0089 0.1548 -0.2912

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