GENERAL INFO

Title: 000290825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26ClN5O2
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: -1774.54949772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7947 3.3296 1.8759 4.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5231 -174.7891 -194.7973 3.3975 8.1779 -8.3618

JOB |

Energies

Energy Value Units
SCF Done: -1774.54952816 Eh
Zero-point correction 0.453607 Eh
Thermal correction to Energy 0.484749 Eh
Thermal correction to Enthalpy 0.485693 Eh
Thermal correction to Gibbs Free Energy 0.386483 Eh
Sum of electronic and zero-point Energies -1774.095921 Eh
Sum of electronic and thermal Energies -1774.064780 Eh
Sum of electronic and thermal Enthalpies -1774.063835 Eh
Sum of electronic and thermal Free Energies -1774.163045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 -3.7495 0.1881 4.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8864 -188.5167 -182.1167 -5.4267 -3.5788 -13.9409

Report data Creative Commons License
This HTML file Creative Commons License