GENERAL INFO

Title: 000245293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O3
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: -1928.56143745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9591 0.6993 1.0679 7.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6738 -155.0866 -156.2803 0.5213 -0.2092 9.8235

JOB |

Energies

Energy Value Units
SCF Done: -1928.56144828 Eh
Zero-point correction 0.312757 Eh
Thermal correction to Energy 0.335764 Eh
Thermal correction to Enthalpy 0.336708 Eh
Thermal correction to Gibbs Free Energy 0.257200 Eh
Sum of electronic and zero-point Energies -1928.248691 Eh
Sum of electronic and thermal Energies -1928.225684 Eh
Sum of electronic and thermal Enthalpies -1928.224740 Eh
Sum of electronic and thermal Free Energies -1928.304248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9706 -1.0638 -0.5926 7.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9548 -149.5852 -161.5108 -0.4184 -0.0072 7.9797

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