GENERAL INFO

Title: 000093841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -879.738051976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0015 0.0003 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4007 -97.2995 -114.9719 0.7916 8.9663 -3.0505

JOB |

Energies

Energy Value Units
SCF Done: -879.738044691 Eh
Zero-point correction 0.329612 Eh
Thermal correction to Energy 0.352117 Eh
Thermal correction to Enthalpy 0.353061 Eh
Thermal correction to Gibbs Free Energy 0.278001 Eh
Sum of electronic and zero-point Energies -879.408433 Eh
Sum of electronic and thermal Energies -879.385928 Eh
Sum of electronic and thermal Enthalpies -879.384983 Eh
Sum of electronic and thermal Free Energies -879.460043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0015 -0.0003 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9815 -97.2257 -115.4650 -0.6103 8.6411 2.8411

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