GENERAL INFO

Title: 000298538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClN3O6
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: -1847.95708873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8324 1.1222 2.5298 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5133 -221.4750 -183.9653 -9.2013 -9.0903 0.9817

JOB |

Energies

Energy Value Units
SCF Done: -1847.95713696 Eh
Zero-point correction 0.376154 Eh
Thermal correction to Energy 0.403985 Eh
Thermal correction to Enthalpy 0.404929 Eh
Thermal correction to Gibbs Free Energy 0.315473 Eh
Sum of electronic and zero-point Energies -1847.580983 Eh
Sum of electronic and thermal Energies -1847.553152 Eh
Sum of electronic and thermal Enthalpies -1847.552208 Eh
Sum of electronic and thermal Free Energies -1847.641664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8276 -1.4027 -2.3982 6.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2153 -223.1403 -183.3135 6.7345 9.4482 -2.2500

Report data Creative Commons License
This HTML file Creative Commons License