GENERAL INFO

Title: 000109408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 Cl 2 N 2 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1652.40644188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7249 2.4789 2.1851 3.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0456 -88.4987 -94.6550 20.2944 -15.6925 -7.2977

JOB |

Energies

Energy Value Units
SCF Done: -1652.40642433 Eh
Zero-point correction 0.405009 Eh
Thermal correction to Energy 0.427489 Eh
Thermal correction to Enthalpy 0.428433 Eh
Thermal correction to Gibbs Free Energy 0.351839 Eh
Sum of electronic and zero-point Energies -1652.001415 Eh
Sum of electronic and thermal Energies -1651.978936 Eh
Sum of electronic and thermal Enthalpies -1651.977991 Eh
Sum of electronic and thermal Free Energies -1652.054586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1223 5.5389 2.3141 6.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1948 -90.9808 -87.3311 14.6763 -22.1831 -7.6740

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