GENERAL INFO

Title: 000009580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 1
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: -829.707268082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9358 1.2053 1.5241 3.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3664 -56.7916 -60.4645 0.2779 6.3454 2.1032

JOB |

Energies

Energy Value Units
SCF Done: -829.707286509 Eh
Zero-point correction 0.109309 Eh
Thermal correction to Energy 0.117249 Eh
Thermal correction to Enthalpy 0.118193 Eh
Thermal correction to Gibbs Free Energy 0.075302 Eh
Sum of electronic and zero-point Energies -829.597978 Eh
Sum of electronic and thermal Energies -829.590037 Eh
Sum of electronic and thermal Enthalpies -829.589093 Eh
Sum of electronic and thermal Free Energies -829.631985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8611 -1.4950 1.4037 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7643 -57.1133 -59.1405 -0.6130 -5.8828 -1.4982

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