GENERAL INFO

Title: 000256050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2
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: -1074.18340054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7494 -1.3365 -0.9097 5.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2414 -98.7933 -101.5527 -1.7660 -2.0053 5.9480

JOB |

Energies

Energy Value Units
SCF Done: -1074.18337778 Eh
Zero-point correction 0.274526 Eh
Thermal correction to Energy 0.289475 Eh
Thermal correction to Enthalpy 0.290420 Eh
Thermal correction to Gibbs Free Energy 0.230998 Eh
Sum of electronic and zero-point Energies -1073.908852 Eh
Sum of electronic and thermal Energies -1073.893902 Eh
Sum of electronic and thermal Enthalpies -1073.892958 Eh
Sum of electronic and thermal Free Energies -1073.952380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8305 1.2859 -0.1633 5.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3398 -93.7457 -106.1889 1.1508 0.5639 -1.1117

Report data Creative Commons License
This HTML file Creative Commons License