GENERAL INFO

Title: 000233199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2
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: -1227.61587614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1726 -1.0736 -0.7764 4.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8247 -115.9585 -124.8283 -8.1866 0.3210 3.3470

JOB |

Energies

Energy Value Units
SCF Done: -1227.61594472 Eh
Zero-point correction 0.320597 Eh
Thermal correction to Energy 0.338308 Eh
Thermal correction to Enthalpy 0.339252 Eh
Thermal correction to Gibbs Free Energy 0.272436 Eh
Sum of electronic and zero-point Energies -1227.295348 Eh
Sum of electronic and thermal Energies -1227.277636 Eh
Sum of electronic and thermal Enthalpies -1227.276692 Eh
Sum of electronic and thermal Free Energies -1227.343509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2190 1.1559 -0.1754 4.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1736 -114.3975 -126.2796 -5.9707 -4.5667 -0.1251

Report data Creative Commons License
This HTML file Creative Commons License