GENERAL INFO

Title: 000064011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 3 O 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: -1274.99652075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0112 -0.9232 2.3806 2.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6759 -116.9177 -119.1138 12.8116 9.7026 0.0479

JOB |

Energies

Energy Value Units
SCF Done: -1274.99651779 Eh
Zero-point correction 0.206333 Eh
Thermal correction to Energy 0.222082 Eh
Thermal correction to Enthalpy 0.223026 Eh
Thermal correction to Gibbs Free Energy 0.162036 Eh
Sum of electronic and zero-point Energies -1274.790185 Eh
Sum of electronic and thermal Energies -1274.774436 Eh
Sum of electronic and thermal Enthalpies -1274.773492 Eh
Sum of electronic and thermal Free Energies -1274.834482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0758 0.8723 -2.3714 2.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6302 -115.0381 -119.0299 -12.8321 -10.4368 0.2740

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