GENERAL INFO

Title: 000105378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 7 O 7
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: -2180.88369039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4081 -7.1374 -0.7657 11.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.8472 -197.1582 -224.2972 -25.8825 -38.9037 -6.8178

JOB |

Energies

Energy Value Units
SCF Done: -2180.88373902 Eh
Zero-point correction 0.423243 Eh
Thermal correction to Energy 0.458873 Eh
Thermal correction to Enthalpy 0.459817 Eh
Thermal correction to Gibbs Free Energy 0.349865 Eh
Sum of electronic and zero-point Energies -2180.460496 Eh
Sum of electronic and thermal Energies -2180.424866 Eh
Sum of electronic and thermal Enthalpies -2180.423922 Eh
Sum of electronic and thermal Free Energies -2180.533874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6765 -5.4836 4.0435 11.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.5097 -198.6795 -224.4891 6.4806 -47.7839 -6.0088

Report data Creative Commons License
This HTML file Creative Commons License