GENERAL INFO

Title: 000045042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1492.23231477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5790 -3.6265 -1.2940 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7699 -109.0794 -106.2618 4.5066 1.0790 -1.3049

JOB |

Energies

Energy Value Units
SCF Done: -1492.23231254 Eh
Zero-point correction 0.205526 Eh
Thermal correction to Energy 0.221481 Eh
Thermal correction to Enthalpy 0.222425 Eh
Thermal correction to Gibbs Free Energy 0.160978 Eh
Sum of electronic and zero-point Energies -1492.026786 Eh
Sum of electronic and thermal Energies -1492.010831 Eh
Sum of electronic and thermal Enthalpies -1492.009887 Eh
Sum of electronic and thermal Free Energies -1492.071334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5200 3.6264 1.3190 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9875 -109.7543 -106.4435 -5.3559 -1.3150 -1.6825

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