GENERAL INFO

Title: 000019247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 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: -998.460370105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2972 3.9901 1.5995 4.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2131 -134.7199 -135.9364 5.5761 5.1795 -5.7392

JOB |

Energies

Energy Value Units
SCF Done: -998.460186435 Eh
Zero-point correction 0.425916 Eh
Thermal correction to Energy 0.449914 Eh
Thermal correction to Enthalpy 0.450858 Eh
Thermal correction to Gibbs Free Energy 0.369393 Eh
Sum of electronic and zero-point Energies -998.034270 Eh
Sum of electronic and thermal Energies -998.010273 Eh
Sum of electronic and thermal Enthalpies -998.009329 Eh
Sum of electronic and thermal Free Energies -998.090794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1698 4.1957 0.9662 4.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9175 -137.3887 -134.1941 6.3239 4.2587 -5.8962

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