GENERAL INFO

Title: 000210594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClN3
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: -1284.08273251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3271 0.4275 1.9344 6.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5232 -132.2947 -131.6335 -0.5880 -10.0892 2.7748

JOB |

Energies

Energy Value Units
SCF Done: -1284.08270817 Eh
Zero-point correction 0.355085 Eh
Thermal correction to Energy 0.376797 Eh
Thermal correction to Enthalpy 0.377741 Eh
Thermal correction to Gibbs Free Energy 0.300537 Eh
Sum of electronic and zero-point Energies -1283.727623 Eh
Sum of electronic and thermal Energies -1283.705911 Eh
Sum of electronic and thermal Enthalpies -1283.704967 Eh
Sum of electronic and thermal Free Energies -1283.782171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2429 -1.3845 1.7507 6.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2157 -131.5972 -133.1401 -6.0184 9.1728 -1.6827

Report data Creative Commons License
This HTML file Creative Commons License