GENERAL INFO

Title: 000197660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 2 O 6
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: -1488.24765735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2826 -0.1332 0.6326 1.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9723 -145.9818 -122.7623 -14.6099 -11.7082 1.1417

JOB |

Energies

Energy Value Units
SCF Done: -1488.24758676 Eh
Zero-point correction 0.314522 Eh
Thermal correction to Energy 0.335982 Eh
Thermal correction to Enthalpy 0.336926 Eh
Thermal correction to Gibbs Free Energy 0.264426 Eh
Sum of electronic and zero-point Energies -1487.933065 Eh
Sum of electronic and thermal Energies -1487.911604 Eh
Sum of electronic and thermal Enthalpies -1487.910660 Eh
Sum of electronic and thermal Free Energies -1487.983161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 -0.4970 0.6034 1.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4780 -139.0918 -122.1828 -11.4587 -11.3568 3.3977

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