GENERAL INFO

Title: 000145818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1590.57670787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1206 0.5950 0.3894 1.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8015 -107.8381 -115.2080 5.2776 3.9780 15.3182

JOB |

Energies

Energy Value Units
SCF Done: -1590.57667080 Eh
Zero-point correction 0.250180 Eh
Thermal correction to Energy 0.267976 Eh
Thermal correction to Enthalpy 0.268920 Eh
Thermal correction to Gibbs Free Energy 0.201670 Eh
Sum of electronic and zero-point Energies -1590.326491 Eh
Sum of electronic and thermal Energies -1590.308695 Eh
Sum of electronic and thermal Enthalpies -1590.307750 Eh
Sum of electronic and thermal Free Energies -1590.375001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -0.5703 -0.5001 1.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4677 -108.2046 -114.1857 -4.0040 -2.7061 15.8506

Report data Creative Commons License
This HTML file Creative Commons License