GENERAL INFO

Title: 000067679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 F 2
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: -928.868033508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7890 -0.0009 -0.2234 3.7956

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5570 -57.9601 -68.0266 -0.0043 -0.4195 -0.0199

JOB |

Energies

Energy Value Units
SCF Done: -928.868049716 Eh
Zero-point correction 0.100598 Eh
Thermal correction to Energy 0.109258 Eh
Thermal correction to Enthalpy 0.110203 Eh
Thermal correction to Gibbs Free Energy 0.065522 Eh
Sum of electronic and zero-point Energies -928.767451 Eh
Sum of electronic and thermal Energies -928.758791 Eh
Sum of electronic and thermal Enthalpies -928.757847 Eh
Sum of electronic and thermal Free Energies -928.802528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7382 -0.0098 0.6548 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7242 -57.9614 -68.2155 0.0110 -0.0144 0.0745

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