GENERAL INFO

Title: 000117585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -920.251917252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2694 -0.3915 0.0317 0.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9369 -105.3034 -126.7226 0.4235 -18.0498 0.3871

JOB |

Energies

Energy Value Units
SCF Done: -920.251732781 Eh
Zero-point correction 0.386078 Eh
Thermal correction to Energy 0.409221 Eh
Thermal correction to Enthalpy 0.410165 Eh
Thermal correction to Gibbs Free Energy 0.329301 Eh
Sum of electronic and zero-point Energies -919.865655 Eh
Sum of electronic and thermal Energies -919.842512 Eh
Sum of electronic and thermal Enthalpies -919.841567 Eh
Sum of electronic and thermal Free Energies -919.922432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 -0.3908 -0.0087 0.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0230 -105.3382 -124.6188 -0.8519 -19.3011 -0.6983

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