GENERAL INFO

Title: 000170281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1454.09901131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3617 5.9609 -1.0267 6.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1868 -88.1288 -97.1802 -2.8785 0.0813 -2.2795

JOB |

Energies

Energy Value Units
SCF Done: -1454.09899489 Eh
Zero-point correction 0.198812 Eh
Thermal correction to Energy 0.214339 Eh
Thermal correction to Enthalpy 0.215283 Eh
Thermal correction to Gibbs Free Energy 0.155551 Eh
Sum of electronic and zero-point Energies -1453.900183 Eh
Sum of electronic and thermal Energies -1453.884656 Eh
Sum of electronic and thermal Enthalpies -1453.883712 Eh
Sum of electronic and thermal Free Energies -1453.943444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3708 -6.0475 -0.0925 6.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2845 -84.6919 -97.6816 -1.8955 -0.2536 0.8469

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