GENERAL INFO

Title: 000236229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.09457678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5689 3.2216 2.8211 6.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7058 -96.2030 -94.7337 -0.6506 -1.3933 5.7045

JOB |

Energies

Energy Value Units
SCF Done: -1072.09455030 Eh
Zero-point correction 0.243362 Eh
Thermal correction to Energy 0.259281 Eh
Thermal correction to Enthalpy 0.260226 Eh
Thermal correction to Gibbs Free Energy 0.196218 Eh
Sum of electronic and zero-point Energies -1071.851188 Eh
Sum of electronic and thermal Energies -1071.835269 Eh
Sum of electronic and thermal Enthalpies -1071.834325 Eh
Sum of electronic and thermal Free Energies -1071.898332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6645 3.5328 -2.2297 6.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0544 -94.3920 -96.4589 2.0320 -2.2718 -5.7380

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