GENERAL INFO

Title: 000220715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN3O
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: -1124.85177140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0518 0.0980 3.3081 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0090 -93.7434 -104.6671 -3.2375 -8.8561 -5.9080

JOB |

Energies

Energy Value Units
SCF Done: -1124.85177544 Eh
Zero-point correction 0.210839 Eh
Thermal correction to Energy 0.226393 Eh
Thermal correction to Enthalpy 0.227337 Eh
Thermal correction to Gibbs Free Energy 0.167580 Eh
Sum of electronic and zero-point Energies -1124.640936 Eh
Sum of electronic and thermal Energies -1124.625383 Eh
Sum of electronic and thermal Enthalpies -1124.624439 Eh
Sum of electronic and thermal Free Energies -1124.684196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2054 -0.1737 -3.1563 4.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3595 -93.7121 -105.8578 3.3977 -10.1093 6.2716

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