GENERAL INFO

Title: 000043769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2
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: -573.590891136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5383 0.2276 -4.3386 5.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9168 -81.0660 -74.6683 -6.3378 0.5226 4.2705

JOB |

Energies

Energy Value Units
SCF Done: -573.590910130 Eh
Zero-point correction 0.235151 Eh
Thermal correction to Energy 0.249956 Eh
Thermal correction to Enthalpy 0.250900 Eh
Thermal correction to Gibbs Free Energy 0.191016 Eh
Sum of electronic and zero-point Energies -573.355759 Eh
Sum of electronic and thermal Energies -573.340954 Eh
Sum of electronic and thermal Enthalpies -573.340010 Eh
Sum of electronic and thermal Free Energies -573.399894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6727 -1.2567 4.0734 5.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2463 -83.6287 -72.9214 5.6534 0.4617 2.9116

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