GENERAL INFO

Title: 000286633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19ClN2O3
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: -1224.78927901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4298 1.0313 -2.0144 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7501 -111.7131 -112.1153 0.2075 -3.5093 -0.4999

JOB |

Energies

Energy Value Units
SCF Done: -1224.78922193 Eh
Zero-point correction 0.298156 Eh
Thermal correction to Energy 0.316117 Eh
Thermal correction to Enthalpy 0.317062 Eh
Thermal correction to Gibbs Free Energy 0.249348 Eh
Sum of electronic and zero-point Energies -1224.491066 Eh
Sum of electronic and thermal Energies -1224.473105 Eh
Sum of electronic and thermal Enthalpies -1224.472160 Eh
Sum of electronic and thermal Free Energies -1224.539873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3446 0.6620 -2.2180 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9171 -112.0341 -111.6575 -0.3878 -4.8297 -0.2059

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