GENERAL INFO

Title: 000058446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 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: -884.082828347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1113 1.7904 -1.3748 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6676 -119.4462 -121.6307 6.1597 -0.1108 2.9796

JOB |

Energies

Energy Value Units
SCF Done: -884.082761646 Eh
Zero-point correction 0.396253 Eh
Thermal correction to Energy 0.418993 Eh
Thermal correction to Enthalpy 0.419937 Eh
Thermal correction to Gibbs Free Energy 0.336611 Eh
Sum of electronic and zero-point Energies -883.686509 Eh
Sum of electronic and thermal Energies -883.663769 Eh
Sum of electronic and thermal Enthalpies -883.662825 Eh
Sum of electronic and thermal Free Energies -883.746151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1315 1.9064 1.2069 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5491 -120.1720 -121.0358 -5.4770 0.7752 -3.0318

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