GENERAL INFO

Title: 000242979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19ClN2O
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: -1531.12485777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8522 0.2134 -1.1602 4.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6773 -143.7877 -157.3352 12.0668 0.7758 10.3757

JOB |

Energies

Energy Value Units
SCF Done: -1531.12487471 Eh
Zero-point correction 0.359259 Eh
Thermal correction to Energy 0.381437 Eh
Thermal correction to Enthalpy 0.382381 Eh
Thermal correction to Gibbs Free Energy 0.307531 Eh
Sum of electronic and zero-point Energies -1530.765616 Eh
Sum of electronic and thermal Energies -1530.743438 Eh
Sum of electronic and thermal Enthalpies -1530.742494 Eh
Sum of electronic and thermal Free Energies -1530.817344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7030 -0.1783 -1.6688 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5866 -141.5173 -160.6074 13.7543 -0.1002 6.0180

Report data Creative Commons License
This HTML file Creative Commons License