GENERAL INFO

Title: 000207890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 2 N 2
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: -1612.10176917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0108 -3.8149 0.7486 7.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0256 -123.5136 -123.0317 -2.4116 -5.7466 -5.3655

JOB |

Energies

Energy Value Units
SCF Done: -1612.10171479 Eh
Zero-point correction 0.319484 Eh
Thermal correction to Energy 0.339613 Eh
Thermal correction to Enthalpy 0.340557 Eh
Thermal correction to Gibbs Free Energy 0.266742 Eh
Sum of electronic and zero-point Energies -1611.782231 Eh
Sum of electronic and thermal Energies -1611.762102 Eh
Sum of electronic and thermal Enthalpies -1611.761158 Eh
Sum of electronic and thermal Free Energies -1611.834973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2816 3.3759 -0.6216 7.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9830 -119.1936 -126.4459 3.3757 4.6282 2.8758

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