GENERAL INFO

Title: 000260274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2O2
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: -1495.64742798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4800 0.9726 -0.1736 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.8695 -161.4938 -144.1309 -20.5312 3.0264 -3.0340

JOB |

Energies

Energy Value Units
SCF Done: -1495.64741923 Eh
Zero-point correction 0.411724 Eh
Thermal correction to Energy 0.436097 Eh
Thermal correction to Enthalpy 0.437041 Eh
Thermal correction to Gibbs Free Energy 0.353505 Eh
Sum of electronic and zero-point Energies -1495.235695 Eh
Sum of electronic and thermal Energies -1495.211323 Eh
Sum of electronic and thermal Enthalpies -1495.210379 Eh
Sum of electronic and thermal Free Energies -1495.293914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5304 -0.7864 0.0967 3.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6756 -163.7459 -144.3080 22.4564 -4.1032 -2.6023

Report data Creative Commons License
This HTML file Creative Commons License