GENERAL INFO

Title: 000295199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO
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: -1399.74981582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9946 -1.7946 3.7107 4.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9988 -143.2427 -131.8658 -3.9069 7.3340 -0.8789

JOB |

Energies

Energy Value Units
SCF Done: -1399.74979592 Eh
Zero-point correction 0.329585 Eh
Thermal correction to Energy 0.350845 Eh
Thermal correction to Enthalpy 0.351789 Eh
Thermal correction to Gibbs Free Energy 0.274480 Eh
Sum of electronic and zero-point Energies -1399.420211 Eh
Sum of electronic and thermal Energies -1399.398951 Eh
Sum of electronic and thermal Enthalpies -1399.398007 Eh
Sum of electronic and thermal Free Energies -1399.475316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2021 0.8660 3.9204 4.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0211 -143.0272 -130.9876 -0.7286 -5.3334 -1.0068

Report data Creative Commons License
This HTML file Creative Commons License