GENERAL INFO

Title: 000028052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 2 O 3
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: -1720.95807907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 1.9380 -1.0817 2.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7645 -118.9755 -128.6960 -13.9898 -1.8236 1.7482

JOB |

Energies

Energy Value Units
SCF Done: -1720.95811484 Eh
Zero-point correction 0.268342 Eh
Thermal correction to Energy 0.288938 Eh
Thermal correction to Enthalpy 0.289882 Eh
Thermal correction to Gibbs Free Energy 0.217256 Eh
Sum of electronic and zero-point Energies -1720.689773 Eh
Sum of electronic and thermal Energies -1720.669177 Eh
Sum of electronic and thermal Enthalpies -1720.668233 Eh
Sum of electronic and thermal Free Energies -1720.740859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4710 -1.8686 -1.2028 2.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3736 -117.8345 -128.9735 -14.7111 1.4474 -1.4404

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