GENERAL INFO

Title: 000133848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 1 N 3 O 5
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: -1850.18112074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5087 1.5547 -0.5299 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5277 -183.7295 -184.9614 -1.2695 -22.8028 -2.2023

JOB |

Energies

Energy Value Units
SCF Done: -1850.18106554 Eh
Zero-point correction 0.403399 Eh
Thermal correction to Energy 0.434340 Eh
Thermal correction to Enthalpy 0.435284 Eh
Thermal correction to Gibbs Free Energy 0.337174 Eh
Sum of electronic and zero-point Energies -1849.777667 Eh
Sum of electronic and thermal Energies -1849.746726 Eh
Sum of electronic and thermal Enthalpies -1849.745781 Eh
Sum of electronic and thermal Free Energies -1849.843892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5062 -1.4760 -0.7243 2.2298

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2964 -183.8903 -185.5778 -3.2376 21.3834 2.8305

Report data Creative Commons License
This HTML file Creative Commons License