GENERAL INFO

Title: 000299582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClN2O
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: -918.556789023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8910 0.8305 -1.0382 1.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5281 -71.8169 -69.6139 1.3802 2.7227 0.9531

JOB |

Energies

Energy Value Units
SCF Done: -918.556826524 Eh
Zero-point correction 0.197965 Eh
Thermal correction to Energy 0.209470 Eh
Thermal correction to Enthalpy 0.210414 Eh
Thermal correction to Gibbs Free Energy 0.159492 Eh
Sum of electronic and zero-point Energies -918.358862 Eh
Sum of electronic and thermal Energies -918.347357 Eh
Sum of electronic and thermal Enthalpies -918.346413 Eh
Sum of electronic and thermal Free Energies -918.397334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7103 0.7063 1.2477 1.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0304 -72.1461 -69.8774 -4.1947 1.4602 -0.9577

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