GENERAL INFO

Title: 000243282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17Cl2N3O
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: -1740.14767021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5223 0.5881 0.7539 3.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7720 -144.1863 -141.5289 5.2149 6.1132 8.1005

JOB |

Energies

Energy Value Units
SCF Done: -1740.14767305 Eh
Zero-point correction 0.295223 Eh
Thermal correction to Energy 0.317092 Eh
Thermal correction to Enthalpy 0.318037 Eh
Thermal correction to Gibbs Free Energy 0.241000 Eh
Sum of electronic and zero-point Energies -1739.852450 Eh
Sum of electronic and thermal Energies -1739.830581 Eh
Sum of electronic and thermal Enthalpies -1739.829637 Eh
Sum of electronic and thermal Free Energies -1739.906673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5208 -0.8036 -0.5270 3.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2751 -139.6090 -145.9715 -6.4574 -4.0474 7.6377

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