GENERAL INFO

Title: 000052394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -945.339158961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -5.6662 0.0151 5.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8880 -139.6907 -135.6024 -4.7163 -2.8833 1.5391

JOB |

Energies

Energy Value Units
SCF Done: -945.339008629 Eh
Zero-point correction 0.442421 Eh
Thermal correction to Energy 0.464980 Eh
Thermal correction to Enthalpy 0.465924 Eh
Thermal correction to Gibbs Free Energy 0.388389 Eh
Sum of electronic and zero-point Energies -944.896588 Eh
Sum of electronic and thermal Energies -944.874029 Eh
Sum of electronic and thermal Enthalpies -944.873085 Eh
Sum of electronic and thermal Free Energies -944.950620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1877 -5.4193 1.0634 5.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4172 -141.0501 -135.4249 2.4120 -3.6116 0.4423

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