GENERAL INFO

Title: 000063138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 4 O 1
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: -1257.55487035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7844 6.1215 -1.9007 7.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7252 -129.8649 -120.8036 -4.6672 -2.0213 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -1257.55488267 Eh
Zero-point correction 0.267613 Eh
Thermal correction to Energy 0.284480 Eh
Thermal correction to Enthalpy 0.285424 Eh
Thermal correction to Gibbs Free Energy 0.221592 Eh
Sum of electronic and zero-point Energies -1257.287270 Eh
Sum of electronic and thermal Energies -1257.270403 Eh
Sum of electronic and thermal Enthalpies -1257.269459 Eh
Sum of electronic and thermal Free Energies -1257.333291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2232 -6.7877 -0.2516 7.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8918 -132.4617 -120.2016 -6.1105 2.6904 0.3795

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