GENERAL INFO

Title: 000030064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21056
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: -827.561572725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0153 -1.6302 -0.2639 2.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4910 -110.1080 -112.3262 -1.1141 3.3169 -3.5809

JOB |

Energies

Energy Value Units
SCF Done: -827.561551974 Eh
Zero-point correction 0.356487 Eh
Thermal correction to Energy 0.376942 Eh
Thermal correction to Enthalpy 0.377886 Eh
Thermal correction to Gibbs Free Energy 0.306458 Eh
Sum of electronic and zero-point Energies -827.205065 Eh
Sum of electronic and thermal Energies -827.184610 Eh
Sum of electronic and thermal Enthalpies -827.183666 Eh
Sum of electronic and thermal Free Energies -827.255094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0307 -1.6166 0.2262 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2366 -110.5854 -111.9344 0.8767 3.3217 3.7324

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