GENERAL INFO

Title: 000057550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 Cl 2 N 1
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: -1367.72480207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9255 1.0555 -1.9595 2.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4549 -114.8551 -96.4957 3.3787 5.0419 -3.6315

JOB |

Energies

Energy Value Units
SCF Done: -1367.72470565 Eh
Zero-point correction 0.295853 Eh
Thermal correction to Energy 0.312431 Eh
Thermal correction to Enthalpy 0.313375 Eh
Thermal correction to Gibbs Free Energy 0.247940 Eh
Sum of electronic and zero-point Energies -1367.428853 Eh
Sum of electronic and thermal Energies -1367.412274 Eh
Sum of electronic and thermal Enthalpies -1367.411330 Eh
Sum of electronic and thermal Free Energies -1367.476766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0209 -0.6756 2.0293 2.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6950 -115.4889 -94.7146 -4.5181 -3.0554 -0.1297

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