GENERAL INFO

Title: 000030027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 2 N 2 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: -1685.09215140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 2.5254 1.4682 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0803 -133.2328 -130.0288 5.3752 -0.4229 -3.0275

JOB |

Energies

Energy Value Units
SCF Done: -1685.09214703 Eh
Zero-point correction 0.292809 Eh
Thermal correction to Energy 0.312900 Eh
Thermal correction to Enthalpy 0.313844 Eh
Thermal correction to Gibbs Free Energy 0.241630 Eh
Sum of electronic and zero-point Energies -1684.799338 Eh
Sum of electronic and thermal Energies -1684.779247 Eh
Sum of electronic and thermal Enthalpies -1684.778303 Eh
Sum of electronic and thermal Free Energies -1684.850517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2367 2.6694 -0.9579 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5404 -133.8494 -129.0950 -5.6546 -1.1716 2.2256

Report data Creative Commons License
This HTML file Creative Commons License