GENERAL INFO

Title: 000293797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O6
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: -1636.81359371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1136 -2.6615 -2.9189 6.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1100 -155.6100 -147.9933 -0.6425 15.4913 -6.3373

JOB |

Energies

Energy Value Units
SCF Done: -1636.81364717 Eh
Zero-point correction 0.269251 Eh
Thermal correction to Energy 0.292215 Eh
Thermal correction to Enthalpy 0.293159 Eh
Thermal correction to Gibbs Free Energy 0.213819 Eh
Sum of electronic and zero-point Energies -1636.544396 Eh
Sum of electronic and thermal Energies -1636.521432 Eh
Sum of electronic and thermal Enthalpies -1636.520488 Eh
Sum of electronic and thermal Free Energies -1636.599828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1457 2.7830 2.7450 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1603 -155.8209 -145.7673 1.0897 -16.8334 -2.5928

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