GENERAL INFO

Title: 000037497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -848.199819818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2024 -1.7769 2.4543 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7923 -117.2547 -132.3709 -0.6756 2.7321 3.8844

JOB |

Energies

Energy Value Units
SCF Done: -848.199778334 Eh
Zero-point correction 0.418861 Eh
Thermal correction to Energy 0.441609 Eh
Thermal correction to Enthalpy 0.442553 Eh
Thermal correction to Gibbs Free Energy 0.367400 Eh
Sum of electronic and zero-point Energies -847.780917 Eh
Sum of electronic and thermal Energies -847.758170 Eh
Sum of electronic and thermal Enthalpies -847.757225 Eh
Sum of electronic and thermal Free Energies -847.832379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1556 -2.0554 -2.2923 4.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8360 -118.0509 -131.6018 1.0745 2.8999 -5.3148

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