GENERAL INFO

Title: 000215733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26ClN3O
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: -1513.85905091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 3.2901 -1.8838 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3769 -156.6055 -158.2779 21.0543 2.8160 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -1513.85915864 Eh
Zero-point correction 0.429427 Eh
Thermal correction to Energy 0.455104 Eh
Thermal correction to Enthalpy 0.456048 Eh
Thermal correction to Gibbs Free Energy 0.370303 Eh
Sum of electronic and zero-point Energies -1513.429732 Eh
Sum of electronic and thermal Energies -1513.404054 Eh
Sum of electronic and thermal Enthalpies -1513.403110 Eh
Sum of electronic and thermal Free Energies -1513.488856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8044 -3.8903 1.0081 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2341 -154.2229 -157.9481 -18.9335 -7.0587 1.3936

Report data Creative Commons License
This HTML file Creative Commons License