GENERAL INFO

Title: 000287848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N8O5
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: -2506.28522450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3450 2.9417 7.2688 8.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2865 -204.2434 -201.1516 35.1883 -1.6290 -0.1845

JOB |

Energies

Energy Value Units
SCF Done: -2506.28517220 Eh
Zero-point correction 0.399262 Eh
Thermal correction to Energy 0.432411 Eh
Thermal correction to Enthalpy 0.433356 Eh
Thermal correction to Gibbs Free Energy 0.328859 Eh
Sum of electronic and zero-point Energies -2505.885911 Eh
Sum of electronic and thermal Energies -2505.852761 Eh
Sum of electronic and thermal Enthalpies -2505.851817 Eh
Sum of electronic and thermal Free Energies -2505.956313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4204 -4.6168 -4.6888 8.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0359 -186.8408 -205.9663 -23.2695 19.9883 1.9308

Report data Creative Commons License
This HTML file Creative Commons License