GENERAL INFO

Title: 000250931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClN2O3
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: -1417.36960567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6898 -0.1886 1.4147 4.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7456 -153.9710 -134.8146 -5.9865 1.9127 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -1417.36943044 Eh
Zero-point correction 0.372859 Eh
Thermal correction to Energy 0.392475 Eh
Thermal correction to Enthalpy 0.393419 Eh
Thermal correction to Gibbs Free Energy 0.324360 Eh
Sum of electronic and zero-point Energies -1416.996571 Eh
Sum of electronic and thermal Energies -1416.976956 Eh
Sum of electronic and thermal Enthalpies -1416.976012 Eh
Sum of electronic and thermal Free Energies -1417.045070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7319 -0.2294 -1.2585 4.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7475 -152.7685 -135.1144 6.2393 0.0559 3.4117

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