GENERAL INFO

Title: 000282305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClN4O3
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: -1600.50994587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5886 -2.2676 -0.0083 5.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6420 -162.0061 -160.0512 18.2415 2.6964 -3.8073

JOB |

Energies

Energy Value Units
SCF Done: -1600.50997099 Eh
Zero-point correction 0.345613 Eh
Thermal correction to Energy 0.371043 Eh
Thermal correction to Enthalpy 0.371987 Eh
Thermal correction to Gibbs Free Energy 0.286124 Eh
Sum of electronic and zero-point Energies -1600.164358 Eh
Sum of electronic and thermal Energies -1600.138928 Eh
Sum of electronic and thermal Enthalpies -1600.137984 Eh
Sum of electronic and thermal Free Energies -1600.223847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5244 -2.3906 -0.1049 5.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6909 -161.9410 -159.5222 -19.1183 1.2684 3.5348

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