GENERAL INFO

Title: 000223162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3O
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: -1242.69192855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9561 1.6801 -4.2102 6.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9419 -118.9852 -117.1209 8.4278 -7.2028 0.3163

JOB |

Energies

Energy Value Units
SCF Done: -1242.69199722 Eh
Zero-point correction 0.300124 Eh
Thermal correction to Energy 0.319153 Eh
Thermal correction to Enthalpy 0.320097 Eh
Thermal correction to Gibbs Free Energy 0.249539 Eh
Sum of electronic and zero-point Energies -1242.391873 Eh
Sum of electronic and thermal Energies -1242.372844 Eh
Sum of electronic and thermal Enthalpies -1242.371900 Eh
Sum of electronic and thermal Free Energies -1242.442458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7255 -1.1330 -4.6365 6.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9910 -120.3001 -116.8398 11.7147 5.1030 0.4526

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