GENERAL INFO

Title: 000294248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.42027726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6650 2.4325 -0.4822 2.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7793 -109.5436 -109.9773 6.0252 2.4687 -3.7850

JOB |

Energies

Energy Value Units
SCF Done: -1149.42030378 Eh
Zero-point correction 0.278779 Eh
Thermal correction to Energy 0.295959 Eh
Thermal correction to Enthalpy 0.296903 Eh
Thermal correction to Gibbs Free Energy 0.231124 Eh
Sum of electronic and zero-point Energies -1149.141524 Eh
Sum of electronic and thermal Energies -1149.124345 Eh
Sum of electronic and thermal Enthalpies -1149.123401 Eh
Sum of electronic and thermal Free Energies -1149.189180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4206 2.4699 0.5602 2.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6999 -109.0500 -109.7490 -8.2935 2.3617 3.4744

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