GENERAL INFO

Title: 000212068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClN3O
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: -1237.93750513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0482 1.1340 -0.8094 6.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9597 -110.9759 -117.9205 -2.9822 2.3561 -7.3276

JOB |

Energies

Energy Value Units
SCF Done: -1237.93746056 Eh
Zero-point correction 0.211072 Eh
Thermal correction to Energy 0.226658 Eh
Thermal correction to Enthalpy 0.227602 Eh
Thermal correction to Gibbs Free Energy 0.166750 Eh
Sum of electronic and zero-point Energies -1237.726389 Eh
Sum of electronic and thermal Energies -1237.710803 Eh
Sum of electronic and thermal Enthalpies -1237.709859 Eh
Sum of electronic and thermal Free Energies -1237.770711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0556 -1.3647 0.0013 6.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2110 -106.4263 -122.5611 4.1122 -0.0167 -0.0601

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