GENERAL INFO

Title: 000260269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159651
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: -1495.64854110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9145 -0.4604 1.0269 2.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5593 -168.9718 -151.8162 25.8292 -15.1244 4.7733

JOB |

Energies

Energy Value Units
SCF Done: -1495.64860851 Eh
Zero-point correction 0.411549 Eh
Thermal correction to Energy 0.436012 Eh
Thermal correction to Enthalpy 0.436956 Eh
Thermal correction to Gibbs Free Energy 0.352065 Eh
Sum of electronic and zero-point Energies -1495.237059 Eh
Sum of electronic and thermal Energies -1495.212597 Eh
Sum of electronic and thermal Enthalpies -1495.211652 Eh
Sum of electronic and thermal Free Energies -1495.296544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9930 -0.5364 -0.8181 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5997 -164.7937 -150.1612 -29.0166 -7.1741 1.7710

Report data Creative Commons License
This HTML file Creative Commons License