GENERAL INFO

Title: 000253987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl2N2O2
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: -1800.47312617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8748 2.2381 -1.0744 5.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9391 -140.7388 -161.9831 -7.5331 0.7250 -4.8556

JOB |

Energies

Energy Value Units
SCF Done: -1800.47314928 Eh
Zero-point correction 0.334798 Eh
Thermal correction to Energy 0.357772 Eh
Thermal correction to Enthalpy 0.358716 Eh
Thermal correction to Gibbs Free Energy 0.277548 Eh
Sum of electronic and zero-point Energies -1800.138351 Eh
Sum of electronic and thermal Energies -1800.115377 Eh
Sum of electronic and thermal Enthalpies -1800.114433 Eh
Sum of electronic and thermal Free Energies -1800.195601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9962 2.0403 -0.8955 5.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6859 -137.8216 -162.7413 -6.1501 -2.6657 -0.7450

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