GENERAL INFO

Title: 000023243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1577.61408693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.9022 -0.0003 0.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6043 -121.1130 -124.7928 0.0001 -3.7770 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1577.61407397 Eh
Zero-point correction 0.384609 Eh
Thermal correction to Energy 0.404316 Eh
Thermal correction to Enthalpy 0.405261 Eh
Thermal correction to Gibbs Free Energy 0.333225 Eh
Sum of electronic and zero-point Energies -1577.229465 Eh
Sum of electronic and thermal Energies -1577.209758 Eh
Sum of electronic and thermal Enthalpies -1577.208813 Eh
Sum of electronic and thermal Free Energies -1577.280849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9023 0.0003 0.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7272 -120.9737 -124.6721 -0.0006 -2.4374 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License