GENERAL INFO

Title: 000046012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.451766496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 6.7484 -1.1591 7.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1963 -80.3833 -118.1295 -2.0723 -6.9377 8.7900

JOB |

Energies

Energy Value Units
SCF Done: -884.451726555 Eh
Zero-point correction 0.406992 Eh
Thermal correction to Energy 0.430250 Eh
Thermal correction to Enthalpy 0.431194 Eh
Thermal correction to Gibbs Free Energy 0.354711 Eh
Sum of electronic and zero-point Energies -884.044734 Eh
Sum of electronic and thermal Energies -884.021476 Eh
Sum of electronic and thermal Enthalpies -884.020532 Eh
Sum of electronic and thermal Free Energies -884.097015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2239 5.9533 -2.2539 6.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5301 -80.4760 -119.4121 -3.4479 -7.0785 3.7047

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