GENERAL INFO

Title: 000112955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1603.14786679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1168 -5.3589 -0.0215 6.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1118 -121.0026 -107.5447 -15.8749 -0.0911 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -1603.14786162 Eh
Zero-point correction 0.184975 Eh
Thermal correction to Energy 0.201303 Eh
Thermal correction to Enthalpy 0.202247 Eh
Thermal correction to Gibbs Free Energy 0.138407 Eh
Sum of electronic and zero-point Energies -1602.962886 Eh
Sum of electronic and thermal Energies -1602.946558 Eh
Sum of electronic and thermal Enthalpies -1602.945614 Eh
Sum of electronic and thermal Free Energies -1603.009455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5590 -5.7442 0.0117 6.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0049 -120.5561 -107.5445 18.5267 -0.0608 0.0018

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