GENERAL INFO

Title: 000257349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O4
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: -880.790536495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0027 -2.8440 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0598 -127.0207 -121.6877 3.6864 -0.0013 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -880.790424648 Eh
Zero-point correction 0.354952 Eh
Thermal correction to Energy 0.378088 Eh
Thermal correction to Enthalpy 0.379033 Eh
Thermal correction to Gibbs Free Energy 0.297959 Eh
Sum of electronic and zero-point Energies -880.435473 Eh
Sum of electronic and thermal Energies -880.412336 Eh
Sum of electronic and thermal Enthalpies -880.411392 Eh
Sum of electronic and thermal Free Energies -880.492466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0012 -2.8444 2.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9571 -127.1217 -121.3073 -2.9348 -0.0079 -0.0024

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