GENERAL INFO

Title: 000062966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 O 8
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: -2440.38256801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7006 4.0179 -4.6192 6.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5210 -171.7196 -217.9745 -25.6209 10.5408 8.7351

JOB |

Energies

Energy Value Units
SCF Done: -2440.38255284 Eh
Zero-point correction 0.363557 Eh
Thermal correction to Energy 0.393730 Eh
Thermal correction to Enthalpy 0.394674 Eh
Thermal correction to Gibbs Free Energy 0.299743 Eh
Sum of electronic and zero-point Energies -2440.018995 Eh
Sum of electronic and thermal Energies -2439.988823 Eh
Sum of electronic and thermal Enthalpies -2439.987879 Eh
Sum of electronic and thermal Free Energies -2440.082810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8432 3.7373 4.8262 6.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8095 -175.0352 -218.9916 27.3384 12.9982 -6.9748

Report data Creative Commons License
This HTML file Creative Commons License