GENERAL INFO

Title: 000041100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -889.200580016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3926 0.0449 -2.3350 14.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3066 -98.4824 -119.6450 -11.5820 -9.6083 0.5026

JOB |

Energies

Energy Value Units
SCF Done: -889.200660461 Eh
Zero-point correction 0.495776 Eh
Thermal correction to Energy 0.522264 Eh
Thermal correction to Enthalpy 0.523208 Eh
Thermal correction to Gibbs Free Energy 0.435781 Eh
Sum of electronic and zero-point Energies -888.704885 Eh
Sum of electronic and thermal Energies -888.678397 Eh
Sum of electronic and thermal Enthalpies -888.677453 Eh
Sum of electronic and thermal Free Energies -888.764879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7270 -0.3726 -2.2557 14.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3047 -99.3648 -118.7811 -9.8945 11.5766 -4.3960

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