GENERAL INFO

Title: 000157153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 F 4
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: -1127.19094239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8489 -1.6314 -0.0012 1.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5532 -66.5806 -75.8454 0.3637 -0.0107 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1127.19099609 Eh
Zero-point correction 0.083927 Eh
Thermal correction to Energy 0.093473 Eh
Thermal correction to Enthalpy 0.094417 Eh
Thermal correction to Gibbs Free Energy 0.048258 Eh
Sum of electronic and zero-point Energies -1127.107069 Eh
Sum of electronic and thermal Energies -1127.097523 Eh
Sum of electronic and thermal Enthalpies -1127.096579 Eh
Sum of electronic and thermal Free Energies -1127.142738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6311 1.7273 -0.0008 1.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5375 -66.1893 -75.8461 -2.5454 0.0018 -0.0002

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