GENERAL INFO

Title: 000107970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -947.731714359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2394 4.0193 1.2632 4.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6476 -156.6702 -127.5517 -18.6954 -8.7523 -4.5124

JOB |

Energies

Energy Value Units
SCF Done: -947.731664140 Eh
Zero-point correction 0.485171 Eh
Thermal correction to Energy 0.511425 Eh
Thermal correction to Enthalpy 0.512370 Eh
Thermal correction to Gibbs Free Energy 0.423326 Eh
Sum of electronic and zero-point Energies -947.246493 Eh
Sum of electronic and thermal Energies -947.220239 Eh
Sum of electronic and thermal Enthalpies -947.219295 Eh
Sum of electronic and thermal Free Energies -947.308338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2359 -3.9696 1.4167 4.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5520 -155.5853 -127.8958 -18.6974 9.5390 5.4289

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