GENERAL INFO

Title: 000213002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125091
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: -881.011473639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9841 -1.7087 -3.0109 3.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2568 -92.4189 -102.9109 -0.8180 -8.2066 -11.6561

JOB |

Energies

Energy Value Units
SCF Done: -881.011451748 Eh
Zero-point correction 0.359932 Eh
Thermal correction to Energy 0.381940 Eh
Thermal correction to Enthalpy 0.382884 Eh
Thermal correction to Gibbs Free Energy 0.304884 Eh
Sum of electronic and zero-point Energies -880.651520 Eh
Sum of electronic and thermal Energies -880.629512 Eh
Sum of electronic and thermal Enthalpies -880.628568 Eh
Sum of electronic and thermal Free Energies -880.706567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9916 -0.3462 -3.4431 3.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7533 -85.4820 -109.9253 1.9208 -8.7535 -4.2207

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