GENERAL INFO

Title: 000128761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 F 1 N 2
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: -1132.91823072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2515 -0.6412 2.7315 4.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9011 -101.1634 -103.6471 5.3258 11.6279 -1.4264

JOB |

Energies

Energy Value Units
SCF Done: -1132.91823249 Eh
Zero-point correction 0.216996 Eh
Thermal correction to Energy 0.230585 Eh
Thermal correction to Enthalpy 0.231529 Eh
Thermal correction to Gibbs Free Energy 0.175626 Eh
Sum of electronic and zero-point Energies -1132.701237 Eh
Sum of electronic and thermal Energies -1132.687647 Eh
Sum of electronic and thermal Enthalpies -1132.686703 Eh
Sum of electronic and thermal Free Energies -1132.742607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1530 -0.8499 2.7898 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3216 -99.8957 -104.0146 6.8708 11.8016 -1.0863

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