GENERAL INFO

Title: 000208228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 Cl 1 N 2 O 2
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: -1801.30259871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6595 -0.4688 -0.4461 2.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2160 -183.0982 -197.6101 -24.6975 -10.8364 5.2485

JOB |

Energies

Energy Value Units
SCF Done: -1801.30260966 Eh
Zero-point correction 0.481341 Eh
Thermal correction to Energy 0.510269 Eh
Thermal correction to Enthalpy 0.511213 Eh
Thermal correction to Gibbs Free Energy 0.416330 Eh
Sum of electronic and zero-point Energies -1800.821269 Eh
Sum of electronic and thermal Energies -1800.792341 Eh
Sum of electronic and thermal Enthalpies -1800.791397 Eh
Sum of electronic and thermal Free Energies -1800.886280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6656 -0.5022 -0.3753 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2463 -182.5820 -198.8616 -25.9023 -6.8863 2.6369

Report data Creative Commons License
This HTML file Creative Commons License