GENERAL INFO

Title: 000209147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -979.015942785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5935 1.5480 -2.6115 4.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1931 -104.3166 -136.4834 -11.0729 -0.8037 1.3636

JOB |

Energies

Energy Value Units
SCF Done: -979.015888635 Eh
Zero-point correction 0.383913 Eh
Thermal correction to Energy 0.408533 Eh
Thermal correction to Enthalpy 0.409477 Eh
Thermal correction to Gibbs Free Energy 0.326316 Eh
Sum of electronic and zero-point Energies -978.631976 Eh
Sum of electronic and thermal Energies -978.607356 Eh
Sum of electronic and thermal Enthalpies -978.606412 Eh
Sum of electronic and thermal Free Energies -978.689572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7307 -0.3655 2.8423 4.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7377 -108.7876 -136.1630 9.7976 -2.1063 -4.6661

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