GENERAL INFO

Title: 000048857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -808.935876726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9990 2.6928 -0.8699 3.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5757 -119.4188 -117.4674 3.3467 0.5141 8.2519

JOB |

Energies

Energy Value Units
SCF Done: -808.935731940 Eh
Zero-point correction 0.388746 Eh
Thermal correction to Energy 0.411294 Eh
Thermal correction to Enthalpy 0.412238 Eh
Thermal correction to Gibbs Free Energy 0.334622 Eh
Sum of electronic and zero-point Energies -808.546986 Eh
Sum of electronic and thermal Energies -808.524438 Eh
Sum of electronic and thermal Enthalpies -808.523494 Eh
Sum of electronic and thermal Free Energies -808.601110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0767 -2.7729 0.0037 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2812 -124.3839 -111.9590 -2.4157 -1.8539 5.6566

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