GENERAL INFO

Title: 000009808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 1 O 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: -903.657625520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5885 -1.6075 -0.0015 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2140 -63.4852 -64.7263 -0.1726 -0.0720 -0.1185

JOB |

Energies

Energy Value Units
SCF Done: -903.657611353 Eh
Zero-point correction 0.090282 Eh
Thermal correction to Energy 0.098786 Eh
Thermal correction to Enthalpy 0.099730 Eh
Thermal correction to Gibbs Free Energy 0.055184 Eh
Sum of electronic and zero-point Energies -903.567330 Eh
Sum of electronic and thermal Energies -903.558826 Eh
Sum of electronic and thermal Enthalpies -903.557881 Eh
Sum of electronic and thermal Free Energies -903.602428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9377 -3.0716 0.0008 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4573 -64.0490 -64.7331 0.4421 0.0024 -0.0309

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