GENERAL INFO

Title: 000250069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN4O
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: -1487.03360457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8576 -0.6605 -0.6551 6.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0945 -152.6944 -141.2393 11.3522 1.4344 -4.0246

JOB |

Energies

Energy Value Units
SCF Done: -1487.03357954 Eh
Zero-point correction 0.322369 Eh
Thermal correction to Energy 0.344267 Eh
Thermal correction to Enthalpy 0.345211 Eh
Thermal correction to Gibbs Free Energy 0.267461 Eh
Sum of electronic and zero-point Energies -1486.711210 Eh
Sum of electronic and thermal Energies -1486.689313 Eh
Sum of electronic and thermal Enthalpies -1486.688368 Eh
Sum of electronic and thermal Free Energies -1486.766119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7729 0.5248 -1.3176 6.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0932 -150.5687 -140.3205 5.6733 3.1789 -0.9904

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