GENERAL INFO

Title: 000058139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 Cl 2 N 2 O 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: -1573.14967173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0989 -8.3655 8.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4686 -123.9197 -112.7603 -6.8886 -0.0740 -0.0990

JOB |

Energies

Energy Value Units
SCF Done: -1573.14961965 Eh
Zero-point correction 0.320179 Eh
Thermal correction to Energy 0.340361 Eh
Thermal correction to Enthalpy 0.341305 Eh
Thermal correction to Gibbs Free Energy 0.267013 Eh
Sum of electronic and zero-point Energies -1572.829441 Eh
Sum of electronic and thermal Energies -1572.809259 Eh
Sum of electronic and thermal Enthalpies -1572.808314 Eh
Sum of electronic and thermal Free Energies -1572.882607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 8.3662 -0.0015 8.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0864 -108.4193 -123.3050 0.0027 -6.6084 0.0140

Report data Creative Commons License
This HTML file Creative Commons License