GENERAL INFO

Title: 000282638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3O
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: -1277.13782063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 -1.0988 -0.2943 1.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0859 -122.8742 -125.0557 16.8070 1.4823 -0.5836

JOB |

Energies

Energy Value Units
SCF Done: -1277.13781459 Eh
Zero-point correction 0.238867 Eh
Thermal correction to Energy 0.255378 Eh
Thermal correction to Enthalpy 0.256322 Eh
Thermal correction to Gibbs Free Energy 0.192682 Eh
Sum of electronic and zero-point Energies -1276.898948 Eh
Sum of electronic and thermal Energies -1276.882437 Eh
Sum of electronic and thermal Enthalpies -1276.881492 Eh
Sum of electronic and thermal Free Energies -1276.945133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6986 -1.1309 -0.2308 1.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4238 -123.9066 -124.9625 16.5900 0.3489 -0.4466

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