GENERAL INFO

Title: 000240015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl2N2O2
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: -1799.23874655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5442 1.0382 2.3273 4.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9457 -151.2251 -147.5533 -1.1196 -1.9768 5.7361

JOB |

Energies

Energy Value Units
SCF Done: -1799.23870550 Eh
Zero-point correction 0.310325 Eh
Thermal correction to Energy 0.333361 Eh
Thermal correction to Enthalpy 0.334305 Eh
Thermal correction to Gibbs Free Energy 0.253551 Eh
Sum of electronic and zero-point Energies -1798.928380 Eh
Sum of electronic and thermal Energies -1798.905345 Eh
Sum of electronic and thermal Enthalpies -1798.904400 Eh
Sum of electronic and thermal Free Energies -1798.985155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5764 -1.5549 -1.9609 4.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3566 -148.5906 -149.5650 1.7634 3.2049 6.2550

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