GENERAL INFO

Title: 000240900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN4O
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: -1296.82768417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8762 0.5313 0.1760 4.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6760 -102.9321 -130.2649 -17.0452 2.0372 -1.7008

JOB |

Energies

Energy Value Units
SCF Done: -1296.82770261 Eh
Zero-point correction 0.293628 Eh
Thermal correction to Energy 0.313430 Eh
Thermal correction to Enthalpy 0.314375 Eh
Thermal correction to Gibbs Free Energy 0.244297 Eh
Sum of electronic and zero-point Energies -1296.534074 Eh
Sum of electronic and thermal Energies -1296.514272 Eh
Sum of electronic and thermal Enthalpies -1296.513328 Eh
Sum of electronic and thermal Free Energies -1296.583406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8721 -0.5802 0.1348 4.9084

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1634 -102.7604 -130.2661 -15.9465 -1.3879 1.3665

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