GENERAL INFO

Title: 000138714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1148.60447904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1227 -4.4520 4.1581 6.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0698 -146.9127 -143.4136 8.5256 8.3885 2.8477

JOB |

Energies

Energy Value Units
SCF Done: -1148.60442489 Eh
Zero-point correction 0.418156 Eh
Thermal correction to Energy 0.447021 Eh
Thermal correction to Enthalpy 0.447965 Eh
Thermal correction to Gibbs Free Energy 0.353774 Eh
Sum of electronic and zero-point Energies -1148.186269 Eh
Sum of electronic and thermal Energies -1148.157404 Eh
Sum of electronic and thermal Enthalpies -1148.156459 Eh
Sum of electronic and thermal Free Energies -1148.250651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3578 2.3553 -5.5232 6.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3810 -143.9758 -146.2083 -11.2229 -4.7774 3.5286

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