GENERAL INFO

Title: 000148505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80191
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: -1590.54505031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9953 -3.3026 1.3216 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5497 -130.5815 -113.9461 -6.9280 -0.9082 -0.2915

JOB |

Energies

Energy Value Units
SCF Done: -1590.54502468 Eh
Zero-point correction 0.250082 Eh
Thermal correction to Energy 0.267999 Eh
Thermal correction to Enthalpy 0.268943 Eh
Thermal correction to Gibbs Free Energy 0.199129 Eh
Sum of electronic and zero-point Energies -1590.294943 Eh
Sum of electronic and thermal Energies -1590.277026 Eh
Sum of electronic and thermal Enthalpies -1590.276081 Eh
Sum of electronic and thermal Free Energies -1590.345896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 3.2378 1.4483 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4622 -131.6045 -113.8715 -5.2541 1.5800 -0.6104

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