GENERAL INFO

Title: 000038359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 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: -754.844649676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9575 1.6473 0.5047 1.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3495 -108.4661 -115.6681 -5.9862 -2.2731 1.9128

JOB |

Energies

Energy Value Units
SCF Done: -754.844697584 Eh
Zero-point correction 0.397226 Eh
Thermal correction to Energy 0.418624 Eh
Thermal correction to Enthalpy 0.419568 Eh
Thermal correction to Gibbs Free Energy 0.344285 Eh
Sum of electronic and zero-point Energies -754.447471 Eh
Sum of electronic and thermal Energies -754.426074 Eh
Sum of electronic and thermal Enthalpies -754.425130 Eh
Sum of electronic and thermal Free Energies -754.500412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9620 1.7204 -0.0144 1.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7641 -108.0783 -116.1265 6.8056 -0.5405 0.2905

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