GENERAL INFO

Title: 000210556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1448.00369419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5985 -1.2042 0.2068 2.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7552 -135.2782 -139.3402 -4.7718 -1.3243 1.5866

JOB |

Energies

Energy Value Units
SCF Done: -1448.00360864 Eh
Zero-point correction 0.311010 Eh
Thermal correction to Energy 0.330900 Eh
Thermal correction to Enthalpy 0.331844 Eh
Thermal correction to Gibbs Free Energy 0.259102 Eh
Sum of electronic and zero-point Energies -1447.692598 Eh
Sum of electronic and thermal Energies -1447.672709 Eh
Sum of electronic and thermal Enthalpies -1447.671765 Eh
Sum of electronic and thermal Free Energies -1447.744507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5889 1.2421 -0.0152 2.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5476 -135.6861 -139.1557 4.3858 2.3067 1.6980

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