GENERAL INFO

Title: 000064385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 2 O 1
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: -927.904465377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9067 3.6157 -0.8869 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4571 -147.8349 -135.5169 -1.3124 2.7948 2.7495

JOB |

Energies

Energy Value Units
SCF Done: -927.904002862 Eh
Zero-point correction 0.503855 Eh
Thermal correction to Energy 0.525527 Eh
Thermal correction to Enthalpy 0.526471 Eh
Thermal correction to Gibbs Free Energy 0.452554 Eh
Sum of electronic and zero-point Energies -927.400148 Eh
Sum of electronic and thermal Energies -927.378476 Eh
Sum of electronic and thermal Enthalpies -927.377531 Eh
Sum of electronic and thermal Free Energies -927.451449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6763 -3.8886 -0.1421 4.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1427 -148.9393 -134.8724 -0.9881 -2.4514 -0.1353

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