GENERAL INFO

Title: 000045533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1329.36306152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9209 -0.6713 0.7578 4.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3860 -138.4286 -140.6172 5.3794 -6.2850 7.6359

JOB |

Energies

Energy Value Units
SCF Done: -1329.36306107 Eh
Zero-point correction 0.413254 Eh
Thermal correction to Energy 0.436325 Eh
Thermal correction to Enthalpy 0.437270 Eh
Thermal correction to Gibbs Free Energy 0.359066 Eh
Sum of electronic and zero-point Energies -1328.949807 Eh
Sum of electronic and thermal Energies -1328.926736 Eh
Sum of electronic and thermal Enthalpies -1328.925792 Eh
Sum of electronic and thermal Free Energies -1329.003995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9752 0.4775 0.6084 4.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0192 -138.1999 -139.8157 4.1666 5.3534 -7.1444

Report data Creative Commons License
This HTML file Creative Commons License