GENERAL INFO

Title: 000045413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1422.98456065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 -2.5570 0.4851 2.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0060 -105.1131 -109.7408 -4.8631 -19.7608 -1.6887

JOB |

Energies

Energy Value Units
SCF Done: -1422.98459687 Eh
Zero-point correction 0.311874 Eh
Thermal correction to Energy 0.330604 Eh
Thermal correction to Enthalpy 0.331548 Eh
Thermal correction to Gibbs Free Energy 0.259962 Eh
Sum of electronic and zero-point Energies -1422.672723 Eh
Sum of electronic and thermal Energies -1422.653993 Eh
Sum of electronic and thermal Enthalpies -1422.653049 Eh
Sum of electronic and thermal Free Energies -1422.724635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 0.1484 2.6266 2.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4044 -99.8858 -104.3599 -13.9617 -0.0333 0.3037

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