GENERAL INFO

Title: 000214867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClN2O2
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: -1148.34820086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5258 -3.3721 0.4004 4.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8205 -101.2518 -102.4529 -5.8287 2.5445 6.1843

JOB |

Energies

Energy Value Units
SCF Done: -1148.34823859 Eh
Zero-point correction 0.267153 Eh
Thermal correction to Energy 0.285581 Eh
Thermal correction to Enthalpy 0.286525 Eh
Thermal correction to Gibbs Free Energy 0.219062 Eh
Sum of electronic and zero-point Energies -1148.081085 Eh
Sum of electronic and thermal Energies -1148.062658 Eh
Sum of electronic and thermal Enthalpies -1148.061714 Eh
Sum of electronic and thermal Free Energies -1148.129176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2753 3.0894 1.9215 4.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7353 -94.1993 -107.3731 -6.8928 -5.3473 -2.5224

Report data Creative Commons License
This HTML file Creative Commons License