GENERAL INFO

Title: 000261981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.657693221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0038 -1.5347 1.6194 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6901 -74.1324 -83.1610 -2.3635 3.1840 5.9542

JOB |

Energies

Energy Value Units
SCF Done: -573.657711266 Eh
Zero-point correction 0.236764 Eh
Thermal correction to Energy 0.251498 Eh
Thermal correction to Enthalpy 0.252442 Eh
Thermal correction to Gibbs Free Energy 0.192891 Eh
Sum of electronic and zero-point Energies -573.420947 Eh
Sum of electronic and thermal Energies -573.406213 Eh
Sum of electronic and thermal Enthalpies -573.405269 Eh
Sum of electronic and thermal Free Energies -573.464821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0601 -1.9575 0.9566 2.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0675 -86.1444 -70.9066 6.0855 0.9287 1.0762

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