GENERAL INFO

Title: 000212166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2O2
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: -1645.80009958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 3.1178 0.5921 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4284 -125.5061 -124.8352 5.8774 9.4502 0.7027

JOB |

Energies

Energy Value Units
SCF Done: -1645.80008012 Eh
Zero-point correction 0.263406 Eh
Thermal correction to Energy 0.283809 Eh
Thermal correction to Enthalpy 0.284753 Eh
Thermal correction to Gibbs Free Energy 0.210359 Eh
Sum of electronic and zero-point Energies -1645.536674 Eh
Sum of electronic and thermal Energies -1645.516272 Eh
Sum of electronic and thermal Enthalpies -1645.515327 Eh
Sum of electronic and thermal Free Energies -1645.589721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7337 2.2171 -2.2459 3.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9474 -126.6097 -122.9712 1.2608 10.9932 0.2815

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