GENERAL INFO

Title: 000294159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2N2O
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: -1492.23674299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2456 -0.3734 -0.1648 0.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4080 -106.0883 -105.1808 4.2268 -3.5946 2.9992

JOB |

Energies

Energy Value Units
SCF Done: -1492.23672462 Eh
Zero-point correction 0.206741 Eh
Thermal correction to Energy 0.222323 Eh
Thermal correction to Enthalpy 0.223268 Eh
Thermal correction to Gibbs Free Energy 0.160828 Eh
Sum of electronic and zero-point Energies -1492.029984 Eh
Sum of electronic and thermal Energies -1492.014401 Eh
Sum of electronic and thermal Enthalpies -1492.013457 Eh
Sum of electronic and thermal Free Energies -1492.075896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2263 -0.3750 0.1870 0.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8263 -106.1583 -104.7682 -5.5002 -3.5014 -2.6314

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