GENERAL INFO

Title: 000156364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 N 2 O 8
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: -2210.82628046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 -2.6992 5.1952 6.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2692 -181.1570 -171.9675 -6.1927 -2.4430 8.5601

JOB |

Energies

Energy Value Units
SCF Done: -2210.82623252 Eh
Zero-point correction 0.305155 Eh
Thermal correction to Energy 0.333252 Eh
Thermal correction to Enthalpy 0.334196 Eh
Thermal correction to Gibbs Free Energy 0.238703 Eh
Sum of electronic and zero-point Energies -2210.521078 Eh
Sum of electronic and thermal Energies -2210.492980 Eh
Sum of electronic and thermal Enthalpies -2210.492036 Eh
Sum of electronic and thermal Free Energies -2210.587530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9635 1.7737 -5.0032 6.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5328 -185.2436 -170.9046 13.1599 4.2380 6.8741

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