GENERAL INFO

Title: 000156423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -2479.62543221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6258 -3.9318 3.3649 5.2128

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3033 -177.2899 -222.0820 28.2570 -7.2094 12.8777

JOB |

Energies

Energy Value Units
SCF Done: -2479.62545941 Eh
Zero-point correction 0.390857 Eh
Thermal correction to Energy 0.422654 Eh
Thermal correction to Enthalpy 0.423598 Eh
Thermal correction to Gibbs Free Energy 0.325432 Eh
Sum of electronic and zero-point Energies -2479.234602 Eh
Sum of electronic and thermal Energies -2479.202805 Eh
Sum of electronic and thermal Enthalpies -2479.201861 Eh
Sum of electronic and thermal Free Energies -2479.300027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7835 3.4830 3.7987 5.2130

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8935 -181.5897 -223.9026 30.0472 11.8686 -7.8432

Report data Creative Commons License
This HTML file Creative Commons License