GENERAL INFO

Title: 000261093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18Br2Cl2N2O
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: -1865.06497705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5031 0.7409 -3.2853 4.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9564 -172.3099 -199.1292 9.0727 -21.9848 -10.7252

JOB |

Energies

Energy Value Units
SCF Done: -1865.06493397 Eh
Zero-point correction 0.327465 Eh
Thermal correction to Energy 0.353912 Eh
Thermal correction to Enthalpy 0.354857 Eh
Thermal correction to Gibbs Free Energy 0.265349 Eh
Sum of electronic and zero-point Energies -1864.737469 Eh
Sum of electronic and thermal Energies -1864.711022 Eh
Sum of electronic and thermal Enthalpies -1864.710077 Eh
Sum of electronic and thermal Free Energies -1864.799585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4762 0.9329 -3.2560 4.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3326 -169.5703 -202.6050 10.4101 -19.4045 -8.4972

Report data Creative Commons License
This HTML file Creative Commons License