GENERAL INFO

Title: 000022067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 1
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: -942.810830486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1816 3.0286 0.4465 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5533 -89.7026 -83.9850 11.6975 3.6542 -4.5616

JOB |

Energies

Energy Value Units
SCF Done: -942.810872415 Eh
Zero-point correction 0.245336 Eh
Thermal correction to Energy 0.259020 Eh
Thermal correction to Enthalpy 0.259964 Eh
Thermal correction to Gibbs Free Energy 0.202238 Eh
Sum of electronic and zero-point Energies -942.565536 Eh
Sum of electronic and thermal Energies -942.551853 Eh
Sum of electronic and thermal Enthalpies -942.550908 Eh
Sum of electronic and thermal Free Energies -942.608635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6178 2.8474 0.2122 3.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5085 -86.3225 -83.2696 10.0267 3.0917 -3.3640

Report data Creative Commons License
This HTML file Creative Commons License