GENERAL INFO

Title: 000217470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClN3O
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: -1474.60560310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 1.6429 -1.7393 2.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0302 -149.1129 -158.0339 30.3979 3.7186 -6.9188

JOB |

Energies

Energy Value Units
SCF Done: -1474.60562828 Eh
Zero-point correction 0.401098 Eh
Thermal correction to Energy 0.425754 Eh
Thermal correction to Enthalpy 0.426698 Eh
Thermal correction to Gibbs Free Energy 0.342939 Eh
Sum of electronic and zero-point Energies -1474.204530 Eh
Sum of electronic and thermal Energies -1474.179875 Eh
Sum of electronic and thermal Enthalpies -1474.178930 Eh
Sum of electronic and thermal Free Energies -1474.262690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1641 -1.7900 1.5793 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8900 -140.3179 -158.3931 -27.8684 -5.9572 -3.5575

Report data Creative Commons License
This HTML file Creative Commons License