GENERAL INFO

Title: 000266569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2N3O
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: -1662.80977835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6361 -3.2465 1.0069 3.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8440 -142.4213 -125.3660 18.2654 -6.0419 0.3847

JOB |

Energies

Energy Value Units
SCF Done: -1662.80978369 Eh
Zero-point correction 0.261812 Eh
Thermal correction to Energy 0.280789 Eh
Thermal correction to Enthalpy 0.281733 Eh
Thermal correction to Gibbs Free Energy 0.210809 Eh
Sum of electronic and zero-point Energies -1662.547972 Eh
Sum of electronic and thermal Energies -1662.528995 Eh
Sum of electronic and thermal Enthalpies -1662.528051 Eh
Sum of electronic and thermal Free Energies -1662.598975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 3.2650 1.0429 3.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2209 -143.7519 -125.2000 20.1451 6.9083 -0.6224

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