GENERAL INFO

Title: 000063237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 4 O 1
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: -1253.97066489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4289 -2.1612 0.6243 5.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5801 -119.3811 -118.4570 8.1797 -1.1440 0.7298

JOB |

Energies

Energy Value Units
SCF Done: -1253.97067318 Eh
Zero-point correction 0.197816 Eh
Thermal correction to Energy 0.213279 Eh
Thermal correction to Enthalpy 0.214223 Eh
Thermal correction to Gibbs Free Energy 0.153309 Eh
Sum of electronic and zero-point Energies -1253.772857 Eh
Sum of electronic and thermal Energies -1253.757395 Eh
Sum of electronic and thermal Enthalpies -1253.756450 Eh
Sum of electronic and thermal Free Energies -1253.817364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5999 1.7740 -0.1397 5.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5972 -117.6854 -118.2232 -10.0238 0.1373 0.2410

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