GENERAL INFO

Title: 000206992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8ClN3O6
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: -1688.39045766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2678 6.0014 -1.7007 6.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6601 -161.7852 -162.1349 -8.3815 6.6223 -1.4626

JOB |

Energies

Energy Value Units
SCF Done: -1688.39043032 Eh
Zero-point correction 0.216802 Eh
Thermal correction to Energy 0.238256 Eh
Thermal correction to Enthalpy 0.239200 Eh
Thermal correction to Gibbs Free Energy 0.163828 Eh
Sum of electronic and zero-point Energies -1688.173628 Eh
Sum of electronic and thermal Energies -1688.152174 Eh
Sum of electronic and thermal Enthalpies -1688.151230 Eh
Sum of electronic and thermal Free Energies -1688.226602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0378 -6.0885 -1.6827 6.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4344 -163.8412 -162.2984 -5.8555 -4.8658 1.1024

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