GENERAL INFO

Title: 000055701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1093.62409240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0539 -3.1482 1.9702 13.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4428 -125.8721 -111.1373 -12.9784 -0.2840 -14.3610

JOB |

Energies

Energy Value Units
SCF Done: -1093.62415071 Eh
Zero-point correction 0.419782 Eh
Thermal correction to Energy 0.444135 Eh
Thermal correction to Enthalpy 0.445080 Eh
Thermal correction to Gibbs Free Energy 0.362951 Eh
Sum of electronic and zero-point Energies -1093.204369 Eh
Sum of electronic and thermal Energies -1093.180015 Eh
Sum of electronic and thermal Enthalpies -1093.179071 Eh
Sum of electronic and thermal Free Energies -1093.261199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0597 -4.2812 1.3579 12.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8525 -101.1761 -135.2935 10.5780 -8.0883 -0.3685

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