GENERAL INFO

Title: 000045041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 2 O 1
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: -1452.97790928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9119 -3.6862 1.1450 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0663 -101.7071 -100.4292 7.4218 0.0877 2.2739

JOB |

Energies

Energy Value Units
SCF Done: -1452.97789803 Eh
Zero-point correction 0.178216 Eh
Thermal correction to Energy 0.192817 Eh
Thermal correction to Enthalpy 0.193761 Eh
Thermal correction to Gibbs Free Energy 0.132530 Eh
Sum of electronic and zero-point Energies -1452.799682 Eh
Sum of electronic and thermal Energies -1452.785081 Eh
Sum of electronic and thermal Enthalpies -1452.784137 Eh
Sum of electronic and thermal Free Energies -1452.845368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7934 3.8701 -0.3514 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1139 -103.1631 -99.2644 7.4651 -2.2581 -0.5446

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