GENERAL INFO

Title: 000009832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 F 1 N 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: -998.193788050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0759 -5.3295 -0.0157 5.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6767 -67.8002 -77.7771 11.9675 0.0778 -0.0078

JOB |

Energies

Energy Value Units
SCF Done: -998.193760061 Eh
Zero-point correction 0.134837 Eh
Thermal correction to Energy 0.145172 Eh
Thermal correction to Enthalpy 0.146117 Eh
Thermal correction to Gibbs Free Energy 0.097419 Eh
Sum of electronic and zero-point Energies -998.058923 Eh
Sum of electronic and thermal Energies -998.048588 Eh
Sum of electronic and thermal Enthalpies -998.047643 Eh
Sum of electronic and thermal Free Energies -998.096341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 5.3289 0.0162 5.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7479 -68.3449 -77.7765 -14.5349 -0.0802 -0.0048

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