GENERAL INFO

Title: 000041574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 F 1 N 5
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: -1295.22218236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5028 -1.1028 -1.8159 4.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5360 -119.6898 -113.0041 -7.0764 -0.2247 -1.9680

JOB |

Energies

Energy Value Units
SCF Done: -1295.22215456 Eh
Zero-point correction 0.198998 Eh
Thermal correction to Energy 0.214538 Eh
Thermal correction to Enthalpy 0.215482 Eh
Thermal correction to Gibbs Free Energy 0.153586 Eh
Sum of electronic and zero-point Energies -1295.023157 Eh
Sum of electronic and thermal Energies -1295.007617 Eh
Sum of electronic and thermal Enthalpies -1295.006672 Eh
Sum of electronic and thermal Free Energies -1295.068569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5785 -0.4794 1.9368 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5366 -117.4830 -113.4478 9.9635 -1.6968 2.8884

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