GENERAL INFO

Title: 000210915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N3O
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: -1778.20951576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 -2.8904 0.2215 3.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7827 -153.4737 -145.5973 3.0282 3.4640 -3.9310

JOB |

Energies

Energy Value Units
SCF Done: -1778.20950222 Eh
Zero-point correction 0.303526 Eh
Thermal correction to Energy 0.324633 Eh
Thermal correction to Enthalpy 0.325578 Eh
Thermal correction to Gibbs Free Energy 0.248761 Eh
Sum of electronic and zero-point Energies -1777.905976 Eh
Sum of electronic and thermal Energies -1777.884869 Eh
Sum of electronic and thermal Enthalpies -1777.883925 Eh
Sum of electronic and thermal Free Energies -1777.960741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9617 -2.9001 0.3629 3.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7263 -153.8175 -145.1724 5.5506 2.8777 -3.7582

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