GENERAL INFO

Title: 000211353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClN2O
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: -1267.12124062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9511 -4.5664 1.6520 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7830 -129.5863 -128.7034 8.4531 -2.5448 2.0273

JOB |

Energies

Energy Value Units
SCF Done: -1267.12117371 Eh
Zero-point correction 0.362278 Eh
Thermal correction to Energy 0.381952 Eh
Thermal correction to Enthalpy 0.382897 Eh
Thermal correction to Gibbs Free Energy 0.311377 Eh
Sum of electronic and zero-point Energies -1266.758896 Eh
Sum of electronic and thermal Energies -1266.739221 Eh
Sum of electronic and thermal Enthalpies -1266.738277 Eh
Sum of electronic and thermal Free Energies -1266.809797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8035 -4.8426 -0.9902 5.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2959 -129.2632 -128.2134 -8.2304 -1.2793 -1.9379

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