GENERAL INFO

Title: 000037586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 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: -1281.71046302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3991 3.4665 0.0781 4.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8071 -135.2582 -132.7759 -25.7967 -4.6617 -4.0045

JOB |

Energies

Energy Value Units
SCF Done: -1281.71042787 Eh
Zero-point correction 0.314865 Eh
Thermal correction to Energy 0.333239 Eh
Thermal correction to Enthalpy 0.334183 Eh
Thermal correction to Gibbs Free Energy 0.268457 Eh
Sum of electronic and zero-point Energies -1281.395563 Eh
Sum of electronic and thermal Energies -1281.377189 Eh
Sum of electronic and thermal Enthalpies -1281.376245 Eh
Sum of electronic and thermal Free Energies -1281.441971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 -3.2196 0.5524 4.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4089 -131.4972 -134.2872 -26.2263 7.2768 4.8141

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