GENERAL INFO

Title: 000074376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42201
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: -903.663383945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2023 -2.3420 -0.0003 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7406 -60.7959 -64.6291 5.4942 0.0013 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -903.663399743 Eh
Zero-point correction 0.090355 Eh
Thermal correction to Energy 0.098805 Eh
Thermal correction to Enthalpy 0.099749 Eh
Thermal correction to Gibbs Free Energy 0.055672 Eh
Sum of electronic and zero-point Energies -903.573045 Eh
Sum of electronic and thermal Energies -903.564595 Eh
Sum of electronic and thermal Enthalpies -903.563651 Eh
Sum of electronic and thermal Free Energies -903.607728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5468 1.7773 0.0003 3.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3396 -62.2527 -64.6288 -8.3882 -0.0017 0.0014

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