GENERAL INFO

Title: 000049946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 3 O 1
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: -1664.00225123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 0.9252 2.1173 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7723 -122.5176 -131.3448 4.5189 0.5054 3.8983

JOB |

Energies

Energy Value Units
SCF Done: -1664.00223214 Eh
Zero-point correction 0.284128 Eh
Thermal correction to Energy 0.303030 Eh
Thermal correction to Enthalpy 0.303974 Eh
Thermal correction to Gibbs Free Energy 0.234325 Eh
Sum of electronic and zero-point Energies -1663.718104 Eh
Sum of electronic and thermal Energies -1663.699202 Eh
Sum of electronic and thermal Enthalpies -1663.698258 Eh
Sum of electronic and thermal Free Energies -1663.767907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6693 1.1824 -1.9180 2.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7407 -120.9175 -132.6611 -5.6642 0.2432 -2.1893

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