GENERAL INFO

Title: 000030289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1033.05334201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 4.9314 1.7174 5.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5296 -141.7421 -133.4509 -11.0641 -10.0447 -3.5135

JOB |

Energies

Energy Value Units
SCF Done: -1033.05331146 Eh
Zero-point correction 0.378087 Eh
Thermal correction to Energy 0.402773 Eh
Thermal correction to Enthalpy 0.403717 Eh
Thermal correction to Gibbs Free Energy 0.317955 Eh
Sum of electronic and zero-point Energies -1032.675225 Eh
Sum of electronic and thermal Energies -1032.650538 Eh
Sum of electronic and thermal Enthalpies -1032.649594 Eh
Sum of electronic and thermal Free Energies -1032.735357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5076 4.7734 1.2724 5.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7249 -145.8870 -133.6338 -8.1184 -8.1299 -4.7618

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