GENERAL INFO

Title: 000299375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2
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: -612.913233079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5538 1.4864 -2.5887 3.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8908 -78.8708 -82.5387 1.9217 -2.9636 3.1085

JOB |

Energies

Energy Value Units
SCF Done: -612.913196334 Eh
Zero-point correction 0.267785 Eh
Thermal correction to Energy 0.282485 Eh
Thermal correction to Enthalpy 0.283430 Eh
Thermal correction to Gibbs Free Energy 0.225547 Eh
Sum of electronic and zero-point Energies -612.645412 Eh
Sum of electronic and thermal Energies -612.630711 Eh
Sum of electronic and thermal Enthalpies -612.629767 Eh
Sum of electronic and thermal Free Energies -612.687649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6757 -1.7891 2.3576 3.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6532 -79.7878 -82.3235 -1.4087 2.1946 3.7601

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