GENERAL INFO

Title: 000056628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 5 O 3
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: -2077.12610732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7468 -2.7666 2.3889 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1074 -199.8539 -174.2274 -2.9242 1.0907 14.0818

JOB |

Energies

Energy Value Units
SCF Done: -2077.12622454 Eh
Zero-point correction 0.348276 Eh
Thermal correction to Energy 0.373823 Eh
Thermal correction to Enthalpy 0.374767 Eh
Thermal correction to Gibbs Free Energy 0.291569 Eh
Sum of electronic and zero-point Energies -2076.777948 Eh
Sum of electronic and thermal Energies -2076.752402 Eh
Sum of electronic and thermal Enthalpies -2076.751458 Eh
Sum of electronic and thermal Free Energies -2076.834655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7146 -0.3023 1.1015 6.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0681 -194.0711 -168.5113 -14.5187 -2.6203 -2.8878

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