GENERAL INFO

Title: 000114366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94162
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.39366811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.0270 -0.0046 0.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9571 -79.1207 -80.7719 -8.2867 -8.2753 -0.1898

JOB |

Energies

Energy Value Units
SCF Done: -1422.39359179 Eh
Zero-point correction 0.320292 Eh
Thermal correction to Energy 0.336605 Eh
Thermal correction to Enthalpy 0.337549 Eh
Thermal correction to Gibbs Free Energy 0.276004 Eh
Sum of electronic and zero-point Energies -1422.073300 Eh
Sum of electronic and thermal Energies -1422.056987 Eh
Sum of electronic and thermal Enthalpies -1422.056043 Eh
Sum of electronic and thermal Free Energies -1422.117588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0011 0.0013 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4164 -78.5074 -79.9266 -12.7149 2.7490 0.3697

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