GENERAL INFO

Title: 000139909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 F 1 N 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: -884.980482021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0385 1.3449 0.6540 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6976 -64.6320 -64.7447 3.6822 1.5120 1.1359

JOB |

Energies

Energy Value Units
SCF Done: -884.980458704 Eh
Zero-point correction 0.125025 Eh
Thermal correction to Energy 0.134609 Eh
Thermal correction to Enthalpy 0.135554 Eh
Thermal correction to Gibbs Free Energy 0.089711 Eh
Sum of electronic and zero-point Energies -884.855434 Eh
Sum of electronic and thermal Energies -884.845849 Eh
Sum of electronic and thermal Enthalpies -884.844905 Eh
Sum of electronic and thermal Free Energies -884.890748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9515 -1.6214 0.3620 3.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0297 -62.5689 -65.2757 4.7700 -0.6790 -1.3434

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