GENERAL INFO

Title: 000031730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1020.08835977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9665 -0.2959 -0.3642 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2604 -93.8540 -98.9770 -3.5045 3.1899 -2.1754

JOB |

Energies

Energy Value Units
SCF Done: -1020.08832969 Eh
Zero-point correction 0.277745 Eh
Thermal correction to Energy 0.293514 Eh
Thermal correction to Enthalpy 0.294458 Eh
Thermal correction to Gibbs Free Energy 0.231960 Eh
Sum of electronic and zero-point Energies -1019.810584 Eh
Sum of electronic and thermal Energies -1019.794816 Eh
Sum of electronic and thermal Enthalpies -1019.793872 Eh
Sum of electronic and thermal Free Energies -1019.856370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9609 0.2282 0.4513 3.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4768 -93.3834 -99.2995 3.4422 -2.5769 -1.7183

Report data Creative Commons License
This HTML file Creative Commons License