GENERAL INFO

Title: 000180242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1606.54118287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6671 -2.7126 1.4397 4.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3091 -102.9178 -123.7428 7.8664 -7.5854 -1.0157

JOB |

Energies

Energy Value Units
SCF Done: -1606.54115103 Eh
Zero-point correction 0.234319 Eh
Thermal correction to Energy 0.251554 Eh
Thermal correction to Enthalpy 0.252498 Eh
Thermal correction to Gibbs Free Energy 0.188738 Eh
Sum of electronic and zero-point Energies -1606.306832 Eh
Sum of electronic and thermal Energies -1606.289597 Eh
Sum of electronic and thermal Enthalpies -1606.288653 Eh
Sum of electronic and thermal Free Energies -1606.352413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3323 -1.5506 -3.0620 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3861 -102.7302 -126.1146 -3.4719 -6.4714 6.4681

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