GENERAL INFO

Title: 000030922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.583106081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5143 -3.2960 2.0766 3.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5425 -108.8505 -122.6338 7.7839 6.2844 3.9909

JOB |

Energies

Energy Value Units
SCF Done: -827.583130090 Eh
Zero-point correction 0.354413 Eh
Thermal correction to Energy 0.375233 Eh
Thermal correction to Enthalpy 0.376177 Eh
Thermal correction to Gibbs Free Energy 0.304450 Eh
Sum of electronic and zero-point Energies -827.228717 Eh
Sum of electronic and thermal Energies -827.207897 Eh
Sum of electronic and thermal Enthalpies -827.206953 Eh
Sum of electronic and thermal Free Energies -827.278680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2879 -3.0498 -2.4600 3.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1348 -108.6890 -122.9320 -7.7349 6.4775 -2.2391

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