GENERAL INFO

Title: 000053315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 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: -1300.18481987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4440 1.4500 3.2606 3.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4703 -118.4275 -135.8107 -0.5937 -11.4650 3.6378

JOB |

Energies

Energy Value Units
SCF Done: -1300.18482675 Eh
Zero-point correction 0.264926 Eh
Thermal correction to Energy 0.281862 Eh
Thermal correction to Enthalpy 0.282806 Eh
Thermal correction to Gibbs Free Energy 0.219195 Eh
Sum of electronic and zero-point Energies -1299.919900 Eh
Sum of electronic and thermal Energies -1299.902965 Eh
Sum of electronic and thermal Enthalpies -1299.902021 Eh
Sum of electronic and thermal Free Energies -1299.965632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4516 -2.6544 -2.7505 3.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1018 -117.0981 -135.9140 -3.5116 9.7432 3.4019

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