GENERAL INFO

Title: 000056231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1238.08882914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2522 -2.7148 0.2338 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9966 -114.0712 -113.9683 13.1269 3.6135 4.0830

JOB |

Energies

Energy Value Units
SCF Done: -1238.08882538 Eh
Zero-point correction 0.223311 Eh
Thermal correction to Energy 0.240549 Eh
Thermal correction to Enthalpy 0.241493 Eh
Thermal correction to Gibbs Free Energy 0.174330 Eh
Sum of electronic and zero-point Energies -1237.865514 Eh
Sum of electronic and thermal Energies -1237.848277 Eh
Sum of electronic and thermal Enthalpies -1237.847333 Eh
Sum of electronic and thermal Free Energies -1237.914495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3209 -2.6886 -0.3964 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6679 -112.0854 -114.4765 -14.1577 2.8348 -4.2138

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