GENERAL INFO

Title: 000257674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11ClN2O2
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: -916.451464620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9378 1.7455 0.1326 1.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6939 -71.3403 -67.1901 -9.4030 -2.2763 3.8453

JOB |

Energies

Energy Value Units
SCF Done: -916.451467822 Eh
Zero-point correction 0.166997 Eh
Thermal correction to Energy 0.179416 Eh
Thermal correction to Enthalpy 0.180360 Eh
Thermal correction to Gibbs Free Energy 0.126142 Eh
Sum of electronic and zero-point Energies -916.284471 Eh
Sum of electronic and thermal Energies -916.272052 Eh
Sum of electronic and thermal Enthalpies -916.271108 Eh
Sum of electronic and thermal Free Energies -916.325326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6791 1.8659 -0.0192 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9217 -68.7015 -67.6494 11.4554 -1.0300 -3.3228

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