GENERAL INFO

Title: 000033204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -810.100574259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 0.8195 1.6214 1.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0171 -107.2394 -118.6236 -4.0606 -10.2650 4.7989

JOB |

Energies

Energy Value Units
SCF Done: -810.100500020 Eh
Zero-point correction 0.411606 Eh
Thermal correction to Energy 0.433488 Eh
Thermal correction to Enthalpy 0.434432 Eh
Thermal correction to Gibbs Free Energy 0.358229 Eh
Sum of electronic and zero-point Energies -809.688894 Eh
Sum of electronic and thermal Energies -809.667012 Eh
Sum of electronic and thermal Enthalpies -809.666068 Eh
Sum of electronic and thermal Free Energies -809.742271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2958 1.5918 0.8537 1.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0095 -106.7224 -120.3460 -8.9904 -4.7895 -4.3981

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