GENERAL INFO

Title: 000269033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O2
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: -1201.27345405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0033 -1.4063 0.3749 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4714 -112.4228 -107.2821 0.8204 -1.6290 -0.1185

JOB |

Energies

Energy Value Units
SCF Done: -1201.27343475 Eh
Zero-point correction 0.239245 Eh
Thermal correction to Energy 0.256251 Eh
Thermal correction to Enthalpy 0.257195 Eh
Thermal correction to Gibbs Free Energy 0.191716 Eh
Sum of electronic and zero-point Energies -1201.034190 Eh
Sum of electronic and thermal Energies -1201.017184 Eh
Sum of electronic and thermal Enthalpies -1201.016240 Eh
Sum of electronic and thermal Free Energies -1201.081719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0738 1.1565 0.4602 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6847 -112.3234 -107.2673 1.6690 1.6227 -0.0669

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