GENERAL INFO

Title: 000232671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl3N2O5
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: -2290.09267790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1010 -3.1611 -2.5408 4.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7686 -137.6000 -143.0857 -6.0614 3.9081 -6.8403

JOB |

Energies

Energy Value Units
SCF Done: -2290.09264352 Eh
Zero-point correction 0.215121 Eh
Thermal correction to Energy 0.237636 Eh
Thermal correction to Enthalpy 0.238580 Eh
Thermal correction to Gibbs Free Energy 0.158756 Eh
Sum of electronic and zero-point Energies -2289.877523 Eh
Sum of electronic and thermal Energies -2289.855008 Eh
Sum of electronic and thermal Enthalpies -2289.854063 Eh
Sum of electronic and thermal Free Energies -2289.933887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6152 0.4567 -4.1321 4.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1533 -133.6802 -147.4176 2.2525 1.6099 5.8233

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