GENERAL INFO

Title: 000212212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2N2O2
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: -1528.05664498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3392 2.0158 0.1561 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8067 -104.6813 -104.7261 -1.1616 8.8850 3.4296

JOB |

Energies

Energy Value Units
SCF Done: -1528.05664535 Eh
Zero-point correction 0.180565 Eh
Thermal correction to Energy 0.196852 Eh
Thermal correction to Enthalpy 0.197796 Eh
Thermal correction to Gibbs Free Energy 0.134105 Eh
Sum of electronic and zero-point Energies -1527.876081 Eh
Sum of electronic and thermal Energies -1527.859793 Eh
Sum of electronic and thermal Enthalpies -1527.858849 Eh
Sum of electronic and thermal Free Energies -1527.922540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3531 1.7143 1.0675 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3526 -106.7033 -102.0644 -5.2153 6.7012 2.7760

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