GENERAL INFO

Title: 000212742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18Cl2N2O
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: -1609.95021274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5983 -3.6078 -2.1467 4.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6678 -136.0178 -119.6553 12.1524 9.6797 -2.6775

JOB |

Energies

Energy Value Units
SCF Done: -1609.95015545 Eh
Zero-point correction 0.290551 Eh
Thermal correction to Energy 0.310330 Eh
Thermal correction to Enthalpy 0.311274 Eh
Thermal correction to Gibbs Free Energy 0.238997 Eh
Sum of electronic and zero-point Energies -1609.659604 Eh
Sum of electronic and thermal Energies -1609.639825 Eh
Sum of electronic and thermal Enthalpies -1609.638881 Eh
Sum of electronic and thermal Free Energies -1609.711158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6720 -3.8444 1.6127 4.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0504 -134.3751 -120.9349 -15.6960 8.7667 1.8724

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