GENERAL INFO

Title: 000298873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188531
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: -612.912433020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2575 0.5978 3.2518 3.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3894 -78.7572 -81.6909 -0.8726 -0.9203 -3.6327

JOB |

Energies

Energy Value Units
SCF Done: -612.912370441 Eh
Zero-point correction 0.269112 Eh
Thermal correction to Energy 0.283313 Eh
Thermal correction to Enthalpy 0.284257 Eh
Thermal correction to Gibbs Free Energy 0.228871 Eh
Sum of electronic and zero-point Energies -612.643259 Eh
Sum of electronic and thermal Energies -612.629058 Eh
Sum of electronic and thermal Enthalpies -612.628114 Eh
Sum of electronic and thermal Free Energies -612.683500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4569 -0.1668 -3.2191 3.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4879 -77.8701 -82.9444 0.9016 1.3555 -3.0414

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