GENERAL INFO

Title: 000265346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166699
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: -612.876255351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0507 -1.2421 -0.6589 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0433 -80.1924 -79.9659 4.6634 -5.1161 1.4765

JOB |

Energies

Energy Value Units
SCF Done: -612.876257583 Eh
Zero-point correction 0.265004 Eh
Thermal correction to Energy 0.280414 Eh
Thermal correction to Enthalpy 0.281358 Eh
Thermal correction to Gibbs Free Energy 0.221504 Eh
Sum of electronic and zero-point Energies -612.611253 Eh
Sum of electronic and thermal Energies -612.595844 Eh
Sum of electronic and thermal Enthalpies -612.594900 Eh
Sum of electronic and thermal Free Energies -612.654754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 -0.0907 -1.3542 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9277 -81.6373 -78.9859 6.3506 0.7448 -1.0555

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