GENERAL INFO

Title: 000094570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 F 3
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: -1487.40332752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7008 3.3630 0.0029 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8433 -74.9485 -83.8757 -3.4473 0.0039 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1487.40332084 Eh
Zero-point correction 0.082740 Eh
Thermal correction to Energy 0.093416 Eh
Thermal correction to Enthalpy 0.094360 Eh
Thermal correction to Gibbs Free Energy 0.045139 Eh
Sum of electronic and zero-point Energies -1487.320580 Eh
Sum of electronic and thermal Energies -1487.309905 Eh
Sum of electronic and thermal Enthalpies -1487.308960 Eh
Sum of electronic and thermal Free Energies -1487.358182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0622 3.7878 -0.0007 4.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8199 -71.6798 -83.8747 1.3496 0.0031 0.0011

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