GENERAL INFO

Title: 000009443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6066
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: -1487.40779736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7594 1.1740 0.0027 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0865 -75.1618 -83.8465 -0.1644 0.0069 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1487.40779165 Eh
Zero-point correction 0.082555 Eh
Thermal correction to Energy 0.093300 Eh
Thermal correction to Enthalpy 0.094244 Eh
Thermal correction to Gibbs Free Energy 0.044709 Eh
Sum of electronic and zero-point Energies -1487.325237 Eh
Sum of electronic and thermal Energies -1487.314492 Eh
Sum of electronic and thermal Enthalpies -1487.313547 Eh
Sum of electronic and thermal Free Energies -1487.363083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8148 -1.0337 -0.0009 2.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0708 -74.7669 -83.8466 1.2792 -0.0022 0.0009

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