GENERAL INFO

Title: 000058840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 2 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: -1948.71830935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9549 1.6042 0.7302 2.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8200 -155.0578 -150.5029 -12.3931 -2.8146 13.4441

JOB |

Energies

Energy Value Units
SCF Done: -1948.71825320 Eh
Zero-point correction 0.322997 Eh
Thermal correction to Energy 0.348497 Eh
Thermal correction to Enthalpy 0.349441 Eh
Thermal correction to Gibbs Free Energy 0.264694 Eh
Sum of electronic and zero-point Energies -1948.395256 Eh
Sum of electronic and thermal Energies -1948.369756 Eh
Sum of electronic and thermal Enthalpies -1948.368812 Eh
Sum of electronic and thermal Free Energies -1948.453560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 -1.6283 -0.9493 2.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6521 -157.4433 -147.1169 -11.1014 12.7669 4.3514

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