GENERAL INFO

Title: 000120812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.06146864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1861 3.1569 2.7597 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8976 -135.8472 -129.0194 9.0348 0.7637 2.5409

JOB |

Energies

Energy Value Units
SCF Done: -1018.06152095 Eh
Zero-point correction 0.399610 Eh
Thermal correction to Energy 0.423548 Eh
Thermal correction to Enthalpy 0.424492 Eh
Thermal correction to Gibbs Free Energy 0.346126 Eh
Sum of electronic and zero-point Energies -1017.661910 Eh
Sum of electronic and thermal Energies -1017.637973 Eh
Sum of electronic and thermal Enthalpies -1017.637029 Eh
Sum of electronic and thermal Free Energies -1017.715395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 -3.0631 2.8672 4.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9623 -136.4609 -129.0496 7.6445 -1.2231 -2.6016

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