GENERAL INFO

Title: 000239985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN3O2
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: -1315.42429722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4128 2.7384 2.5094 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0313 -139.1420 -132.2268 4.6241 12.5544 7.2684

JOB |

Energies

Energy Value Units
SCF Done: -1315.42427570 Eh
Zero-point correction 0.256195 Eh
Thermal correction to Energy 0.275160 Eh
Thermal correction to Enthalpy 0.276104 Eh
Thermal correction to Gibbs Free Energy 0.205776 Eh
Sum of electronic and zero-point Energies -1315.168081 Eh
Sum of electronic and thermal Energies -1315.149116 Eh
Sum of electronic and thermal Enthalpies -1315.148171 Eh
Sum of electronic and thermal Free Energies -1315.218499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6601 0.5771 3.6330 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0227 -143.8566 -122.5206 3.4358 11.3065 4.3487

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