GENERAL INFO

Title: 000054156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -946.535587335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9599 0.7536 2.3289 2.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5711 -130.2055 -137.8568 -4.7997 -2.8450 -0.1351

JOB |

Energies

Energy Value Units
SCF Done: -946.535449756 Eh
Zero-point correction 0.461768 Eh
Thermal correction to Energy 0.486699 Eh
Thermal correction to Enthalpy 0.487643 Eh
Thermal correction to Gibbs Free Energy 0.403516 Eh
Sum of electronic and zero-point Energies -946.073682 Eh
Sum of electronic and thermal Energies -946.048751 Eh
Sum of electronic and thermal Enthalpies -946.047807 Eh
Sum of electronic and thermal Free Energies -946.131934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1942 1.2160 2.0019 2.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1722 -132.2371 -137.1893 -4.0276 -0.7044 -2.3474

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