GENERAL INFO

Title: 000276675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O
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: -1111.36407940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0834 1.7313 0.2823 1.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6762 -98.7691 -105.8169 -5.4770 3.2604 3.1017

JOB |

Energies

Energy Value Units
SCF Done: -1111.36404864 Eh
Zero-point correction 0.270435 Eh
Thermal correction to Energy 0.288140 Eh
Thermal correction to Enthalpy 0.289084 Eh
Thermal correction to Gibbs Free Energy 0.222656 Eh
Sum of electronic and zero-point Energies -1111.093613 Eh
Sum of electronic and thermal Energies -1111.075909 Eh
Sum of electronic and thermal Enthalpies -1111.074965 Eh
Sum of electronic and thermal Free Energies -1111.141393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1530 1.7269 -0.2809 1.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3127 -98.4730 -105.7832 6.4160 3.2953 -2.9462

Report data Creative Commons License
This HTML file Creative Commons License