GENERAL INFO

Title: 000019785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1501.48724844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9098 4.2517 0.5237 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6829 -121.8496 -119.6882 5.3136 5.0118 5.2125

JOB |

Energies

Energy Value Units
SCF Done: -1501.48726148 Eh
Zero-point correction 0.368388 Eh
Thermal correction to Energy 0.389210 Eh
Thermal correction to Enthalpy 0.390154 Eh
Thermal correction to Gibbs Free Energy 0.314797 Eh
Sum of electronic and zero-point Energies -1501.118874 Eh
Sum of electronic and thermal Energies -1501.098052 Eh
Sum of electronic and thermal Enthalpies -1501.097107 Eh
Sum of electronic and thermal Free Energies -1501.172464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6679 -3.4576 -2.1079 4.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1111 -124.0052 -116.2607 1.2517 -6.7982 2.3106

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