GENERAL INFO

Title: 000058386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1421.75889042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6880 -0.2110 -0.7840 2.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8767 -121.1309 -100.3707 -0.9696 2.9424 -2.4698

JOB |

Energies

Energy Value Units
SCF Done: -1421.75876183 Eh
Zero-point correction 0.288278 Eh
Thermal correction to Energy 0.305686 Eh
Thermal correction to Enthalpy 0.306630 Eh
Thermal correction to Gibbs Free Energy 0.238624 Eh
Sum of electronic and zero-point Energies -1421.470484 Eh
Sum of electronic and thermal Energies -1421.453076 Eh
Sum of electronic and thermal Enthalpies -1421.452131 Eh
Sum of electronic and thermal Free Energies -1421.520137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7380 0.2788 0.5527 2.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4165 -121.4233 -99.6404 0.5391 -1.7666 0.6154

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