GENERAL INFO

Title: 000051705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2
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: -1150.31882785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 -4.2015 -0.3907 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6441 -104.1935 -119.4377 -16.8103 4.8579 0.6872

JOB |

Energies

Energy Value Units
SCF Done: -1150.31885887 Eh
Zero-point correction 0.285804 Eh
Thermal correction to Energy 0.302200 Eh
Thermal correction to Enthalpy 0.303144 Eh
Thermal correction to Gibbs Free Energy 0.240824 Eh
Sum of electronic and zero-point Energies -1150.033055 Eh
Sum of electronic and thermal Energies -1150.016659 Eh
Sum of electronic and thermal Enthalpies -1150.015715 Eh
Sum of electronic and thermal Free Energies -1150.078035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9578 4.1443 0.2912 4.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2339 -99.3609 -119.4658 15.8422 -5.2867 -0.1715

Report data Creative Commons License
This HTML file Creative Commons License