GENERAL INFO

Title: 000024429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1644.65012368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8973 -4.1763 -0.7520 4.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6854 -140.2113 -126.1171 -8.3929 -11.0969 -0.2764

JOB |

Energies

Energy Value Units
SCF Done: -1644.65009624 Eh
Zero-point correction 0.245466 Eh
Thermal correction to Energy 0.263213 Eh
Thermal correction to Enthalpy 0.264157 Eh
Thermal correction to Gibbs Free Energy 0.194705 Eh
Sum of electronic and zero-point Energies -1644.404631 Eh
Sum of electronic and thermal Energies -1644.386883 Eh
Sum of electronic and thermal Enthalpies -1644.385939 Eh
Sum of electronic and thermal Free Energies -1644.455391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4819 -4.0347 -1.5176 4.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2504 -133.5966 -123.9457 -12.0844 -13.4300 1.8753

Report data Creative Commons License
This HTML file Creative Commons License