GENERAL INFO

Title: 000299321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19Cl2N3O2
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: -1816.51833128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3777 -0.4783 -0.8492 5.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0840 -163.8094 -145.0700 3.9352 2.4540 -16.7706

JOB |

Energies

Energy Value Units
SCF Done: -1816.51825289 Eh
Zero-point correction 0.323814 Eh
Thermal correction to Energy 0.345543 Eh
Thermal correction to Enthalpy 0.346487 Eh
Thermal correction to Gibbs Free Energy 0.266703 Eh
Sum of electronic and zero-point Energies -1816.194438 Eh
Sum of electronic and thermal Energies -1816.172710 Eh
Sum of electronic and thermal Enthalpies -1816.171766 Eh
Sum of electronic and thermal Free Energies -1816.251549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4161 -0.5637 0.4658 5.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3252 -173.1796 -135.8610 -4.6438 1.2820 4.8890

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