GENERAL INFO

Title: 000276060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20ClN3O2
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: -1204.83484081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1803 -0.6539 -3.4852 5.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7231 -119.3918 -106.7165 -1.3617 3.3330 0.7424

JOB |

Energies

Energy Value Units
SCF Done: -1204.83481261 Eh
Zero-point correction 0.308795 Eh
Thermal correction to Energy 0.327361 Eh
Thermal correction to Enthalpy 0.328305 Eh
Thermal correction to Gibbs Free Energy 0.259908 Eh
Sum of electronic and zero-point Energies -1204.526018 Eh
Sum of electronic and thermal Energies -1204.507452 Eh
Sum of electronic and thermal Enthalpies -1204.506507 Eh
Sum of electronic and thermal Free Energies -1204.574904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3481 1.5365 2.9641 5.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5277 -116.5275 -109.6434 1.3738 -2.2640 5.7546

Report data Creative Commons License
This HTML file Creative Commons License