GENERAL INFO

Title: 000218311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2N2O
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: -1570.70296670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5712 4.0198 1.6777 5.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6065 -118.0334 -128.8842 6.6274 -12.5112 -9.0777

JOB |

Energies

Energy Value Units
SCF Done: -1570.70297761 Eh
Zero-point correction 0.263196 Eh
Thermal correction to Energy 0.281269 Eh
Thermal correction to Enthalpy 0.282214 Eh
Thermal correction to Gibbs Free Energy 0.212150 Eh
Sum of electronic and zero-point Energies -1570.439782 Eh
Sum of electronic and thermal Energies -1570.421708 Eh
Sum of electronic and thermal Enthalpies -1570.420764 Eh
Sum of electronic and thermal Free Energies -1570.490828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3362 3.2442 1.9818 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3386 -134.8144 -112.3015 2.6477 -9.8097 7.4339

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