GENERAL INFO

Title: 000229408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.546425572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0531 0.7493 1.1472 5.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5567 -63.0604 -65.3250 1.0493 2.7049 -4.1126

JOB |

Energies

Energy Value Units
SCF Done: -498.546408002 Eh
Zero-point correction 0.236984 Eh
Thermal correction to Energy 0.249060 Eh
Thermal correction to Enthalpy 0.250004 Eh
Thermal correction to Gibbs Free Energy 0.199520 Eh
Sum of electronic and zero-point Energies -498.309424 Eh
Sum of electronic and thermal Energies -498.297348 Eh
Sum of electronic and thermal Enthalpies -498.296404 Eh
Sum of electronic and thermal Free Energies -498.346888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0801 -0.6220 1.1038 5.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5382 -63.4336 -64.8516 0.2278 -2.8676 4.0795

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