GENERAL INFO

Title: 000118150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 Cl 2 N 2 O 3
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: -1766.81630216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 -6.2190 2.5916 6.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1893 -103.4342 -108.9393 0.6288 -17.7795 -0.2739

JOB |

Energies

Energy Value Units
SCF Done: -1766.81632497 Eh
Zero-point correction 0.436478 Eh
Thermal correction to Energy 0.461495 Eh
Thermal correction to Enthalpy 0.462440 Eh
Thermal correction to Gibbs Free Energy 0.380742 Eh
Sum of electronic and zero-point Energies -1766.379847 Eh
Sum of electronic and thermal Energies -1766.354830 Eh
Sum of electronic and thermal Enthalpies -1766.353885 Eh
Sum of electronic and thermal Free Energies -1766.435583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 -9.3391 1.4103 9.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8674 -98.0961 -111.6643 -2.8319 -10.3143 0.4930

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