GENERAL INFO

Title: 000100189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -868.989733768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6350 0.2858 -1.8026 1.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3623 -122.2516 -125.7917 -0.8216 5.7839 -2.9155

JOB |

Energies

Energy Value Units
SCF Done: -868.989700699 Eh
Zero-point correction 0.415819 Eh
Thermal correction to Energy 0.436722 Eh
Thermal correction to Enthalpy 0.437666 Eh
Thermal correction to Gibbs Free Energy 0.366507 Eh
Sum of electronic and zero-point Energies -868.573882 Eh
Sum of electronic and thermal Energies -868.552978 Eh
Sum of electronic and thermal Enthalpies -868.552034 Eh
Sum of electronic and thermal Free Energies -868.623193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5911 0.2891 -1.8170 1.9324

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5722 -122.2598 -125.4594 -0.8506 5.9291 -3.1632

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