GENERAL INFO

Title: 000063684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 4 O 2
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: -1332.63002330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5984 -11.3438 1.5302 11.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1625 -124.9884 -124.9887 10.6612 6.1656 1.0172

JOB |

Energies

Energy Value Units
SCF Done: -1332.63003690 Eh
Zero-point correction 0.264701 Eh
Thermal correction to Energy 0.285314 Eh
Thermal correction to Enthalpy 0.286258 Eh
Thermal correction to Gibbs Free Energy 0.213769 Eh
Sum of electronic and zero-point Energies -1332.365336 Eh
Sum of electronic and thermal Energies -1332.344723 Eh
Sum of electronic and thermal Enthalpies -1332.343778 Eh
Sum of electronic and thermal Free Energies -1332.416267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8294 -11.2479 1.2333 11.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4715 -118.0620 -125.3983 9.6196 6.0367 0.8269

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