GENERAL INFO

Title: 000271801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClN2O3
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: -1224.80019445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 -2.4830 1.1945 2.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6581 -113.4539 -107.2005 -10.0938 7.9712 7.1914

JOB |

Energies

Energy Value Units
SCF Done: -1224.80023892 Eh
Zero-point correction 0.297779 Eh
Thermal correction to Energy 0.316661 Eh
Thermal correction to Enthalpy 0.317605 Eh
Thermal correction to Gibbs Free Energy 0.246909 Eh
Sum of electronic and zero-point Energies -1224.502460 Eh
Sum of electronic and thermal Energies -1224.483578 Eh
Sum of electronic and thermal Enthalpies -1224.482634 Eh
Sum of electronic and thermal Free Energies -1224.553330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 2.4683 1.2231 2.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2335 -112.9064 -106.7781 -10.9553 -8.6120 -6.5975

Report data Creative Commons License
This HTML file Creative Commons License