GENERAL INFO

Title: 000023198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 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: -1629.82149176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 1.0060 -0.5382 1.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9458 -131.5954 -111.5604 -7.5925 3.3911 13.4421

JOB |

Energies

Energy Value Units
SCF Done: -1629.82146339 Eh
Zero-point correction 0.278197 Eh
Thermal correction to Energy 0.297379 Eh
Thermal correction to Enthalpy 0.298323 Eh
Thermal correction to Gibbs Free Energy 0.224711 Eh
Sum of electronic and zero-point Energies -1629.543266 Eh
Sum of electronic and thermal Energies -1629.524084 Eh
Sum of electronic and thermal Enthalpies -1629.523140 Eh
Sum of electronic and thermal Free Energies -1629.596752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 0.9632 -0.6080 1.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3646 -129.5019 -113.5919 -7.9257 4.4940 14.7266

Report data Creative Commons License
This HTML file Creative Commons License