GENERAL INFO

Title: 000258557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClN3O3
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: -1507.16274157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9896 -0.9122 0.0799 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8534 -147.2745 -153.6602 -12.0754 -0.5406 14.4496

JOB |

Energies

Energy Value Units
SCF Done: -1507.16273535 Eh
Zero-point correction 0.324662 Eh
Thermal correction to Energy 0.348040 Eh
Thermal correction to Enthalpy 0.348984 Eh
Thermal correction to Gibbs Free Energy 0.268062 Eh
Sum of electronic and zero-point Energies -1506.838073 Eh
Sum of electronic and thermal Energies -1506.814696 Eh
Sum of electronic and thermal Enthalpies -1506.813752 Eh
Sum of electronic and thermal Free Energies -1506.894673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 0.9780 -0.0057 1.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7561 -150.8119 -151.1209 -11.4182 2.6791 -14.3937

Report data Creative Commons License
This HTML file Creative Commons License