GENERAL INFO

Title: 000212992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125083
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: -881.009253800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9781 -0.5149 0.2409 1.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8165 -106.7937 -109.2736 -1.0862 5.2878 -10.5202

JOB |

Energies

Energy Value Units
SCF Done: -881.009064646 Eh
Zero-point correction 0.358329 Eh
Thermal correction to Energy 0.379686 Eh
Thermal correction to Enthalpy 0.380630 Eh
Thermal correction to Gibbs Free Energy 0.307112 Eh
Sum of electronic and zero-point Energies -880.650736 Eh
Sum of electronic and thermal Energies -880.629379 Eh
Sum of electronic and thermal Enthalpies -880.628435 Eh
Sum of electronic and thermal Free Energies -880.701952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0668 -0.3431 -0.1524 1.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4849 -100.6818 -114.7186 2.4620 2.3527 9.1434

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