GENERAL INFO

Title: 000024025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 O 2
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: -1439.18529172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2973 0.0940 -0.6065 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8942 -150.8366 -143.8049 -8.7606 -2.9307 2.7082

JOB |

Energies

Energy Value Units
SCF Done: -1439.18516895 Eh
Zero-point correction 0.374830 Eh
Thermal correction to Energy 0.396041 Eh
Thermal correction to Enthalpy 0.396986 Eh
Thermal correction to Gibbs Free Energy 0.320797 Eh
Sum of electronic and zero-point Energies -1438.810339 Eh
Sum of electronic and thermal Energies -1438.789128 Eh
Sum of electronic and thermal Enthalpies -1438.788183 Eh
Sum of electronic and thermal Free Energies -1438.864372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 -0.6845 0.4231 1.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7559 -155.8532 -144.1006 2.9340 4.1516 -1.2916

Report data Creative Commons License
This HTML file Creative Commons License