GENERAL INFO

Title: 000213137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClN2O2
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: -1533.68829530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 -2.2421 -0.4440 2.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1190 -162.2666 -149.7991 -2.8745 4.0308 -6.9845

JOB |

Energies

Energy Value Units
SCF Done: -1533.68814851 Eh
Zero-point correction 0.418737 Eh
Thermal correction to Energy 0.442745 Eh
Thermal correction to Enthalpy 0.443689 Eh
Thermal correction to Gibbs Free Energy 0.362906 Eh
Sum of electronic and zero-point Energies -1533.269411 Eh
Sum of electronic and thermal Energies -1533.245403 Eh
Sum of electronic and thermal Enthalpies -1533.244459 Eh
Sum of electronic and thermal Free Energies -1533.325243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 2.6114 0.3556 2.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6362 -162.6428 -149.2836 -6.1445 -3.3661 -7.3010

Report data Creative Commons License
This HTML file Creative Commons License