GENERAL INFO

Title: 000291308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N2O
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: -1797.80540826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3629 -1.3176 4.5287 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7663 -140.0754 -146.8689 23.3878 -9.4007 -0.5495

JOB |

Energies

Energy Value Units
SCF Done: -1797.80535415 Eh
Zero-point correction 0.275855 Eh
Thermal correction to Energy 0.294922 Eh
Thermal correction to Enthalpy 0.295866 Eh
Thermal correction to Gibbs Free Energy 0.225356 Eh
Sum of electronic and zero-point Energies -1797.529499 Eh
Sum of electronic and thermal Energies -1797.510432 Eh
Sum of electronic and thermal Enthalpies -1797.509488 Eh
Sum of electronic and thermal Free Energies -1797.579998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 3.1983 3.4182 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5949 -135.9435 -145.3930 22.8057 -4.0796 -0.9808

Report data Creative Commons License
This HTML file Creative Commons License