GENERAL INFO

Title: 000253568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O
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: -1643.19766256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9506 4.6174 -0.6324 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4600 -116.1781 -127.0274 4.4208 0.5570 1.7059

JOB |

Energies

Energy Value Units
SCF Done: -1643.19767302 Eh
Zero-point correction 0.205459 Eh
Thermal correction to Energy 0.222339 Eh
Thermal correction to Enthalpy 0.223283 Eh
Thermal correction to Gibbs Free Energy 0.157614 Eh
Sum of electronic and zero-point Energies -1642.992214 Eh
Sum of electronic and thermal Energies -1642.975334 Eh
Sum of electronic and thermal Enthalpies -1642.974390 Eh
Sum of electronic and thermal Free Energies -1643.040059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0889 -4.5652 -0.7737 4.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6631 -116.2492 -127.1324 3.7659 -0.5317 -1.3260

Report data Creative Commons License
This HTML file Creative Commons License