GENERAL INFO

Title: 000047033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30691
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: -884.441108618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 4.5197 -2.1361 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5025 -88.6895 -117.1727 3.5412 1.6881 0.1575

JOB |

Energies

Energy Value Units
SCF Done: -884.441077480 Eh
Zero-point correction 0.407621 Eh
Thermal correction to Energy 0.430882 Eh
Thermal correction to Enthalpy 0.431826 Eh
Thermal correction to Gibbs Free Energy 0.356400 Eh
Sum of electronic and zero-point Energies -884.033456 Eh
Sum of electronic and thermal Energies -884.010195 Eh
Sum of electronic and thermal Enthalpies -884.009251 Eh
Sum of electronic and thermal Free Energies -884.084678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 -3.5038 -2.6982 4.4223

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7695 -90.3654 -116.3659 4.5585 -1.2694 5.1623

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