GENERAL INFO

Title: 000049613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.039378225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3504 1.3178 -1.8633 2.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4289 -117.9124 -126.2456 -2.6721 0.1698 6.5919

JOB |

Energies

Energy Value Units
SCF Done: -868.039248790 Eh
Zero-point correction 0.406051 Eh
Thermal correction to Energy 0.427864 Eh
Thermal correction to Enthalpy 0.428808 Eh
Thermal correction to Gibbs Free Energy 0.352953 Eh
Sum of electronic and zero-point Energies -867.633197 Eh
Sum of electronic and thermal Energies -867.611385 Eh
Sum of electronic and thermal Enthalpies -867.610441 Eh
Sum of electronic and thermal Free Energies -867.686295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3480 1.0262 -2.0393 2.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3098 -116.2561 -127.8942 -2.8215 1.0343 5.1776

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