GENERAL INFO

Title: 000040734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.179138684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6624 0.3324 0.4048 0.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9868 -116.0716 -131.0893 -2.7677 5.6512 4.0807

JOB |

Energies

Energy Value Units
SCF Done: -943.179036177 Eh
Zero-point correction 0.408363 Eh
Thermal correction to Energy 0.433024 Eh
Thermal correction to Enthalpy 0.433968 Eh
Thermal correction to Gibbs Free Energy 0.350646 Eh
Sum of electronic and zero-point Energies -942.770673 Eh
Sum of electronic and thermal Energies -942.746013 Eh
Sum of electronic and thermal Enthalpies -942.745068 Eh
Sum of electronic and thermal Free Energies -942.828390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6508 0.3859 -0.3758 0.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0003 -115.3531 -131.4768 2.0471 6.4466 -2.0491

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