GENERAL INFO

Title: 000191636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1 O 4
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: -1098.07889752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0130 4.2204 -0.8115 5.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8828 -138.6309 -144.4197 -5.6282 9.5648 0.8836

JOB |

Energies

Energy Value Units
SCF Done: -1098.07876060 Eh
Zero-point correction 0.494060 Eh
Thermal correction to Energy 0.521862 Eh
Thermal correction to Enthalpy 0.522806 Eh
Thermal correction to Gibbs Free Energy 0.431234 Eh
Sum of electronic and zero-point Energies -1097.584701 Eh
Sum of electronic and thermal Energies -1097.556898 Eh
Sum of electronic and thermal Enthalpies -1097.555954 Eh
Sum of electronic and thermal Free Energies -1097.647527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9556 -4.3379 0.3336 5.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7163 -138.3220 -144.2278 5.8692 -8.8014 1.5535

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