GENERAL INFO

Title: 000275558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173675
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: -612.845737922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2696 -1.0299 -0.1710 1.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2905 -83.8336 -83.3569 4.5383 5.6355 -4.8991

JOB |

Energies

Energy Value Units
SCF Done: -612.845767426 Eh
Zero-point correction 0.263924 Eh
Thermal correction to Energy 0.279720 Eh
Thermal correction to Enthalpy 0.280664 Eh
Thermal correction to Gibbs Free Energy 0.219370 Eh
Sum of electronic and zero-point Energies -612.581844 Eh
Sum of electronic and thermal Energies -612.566048 Eh
Sum of electronic and thermal Enthalpies -612.565104 Eh
Sum of electronic and thermal Free Energies -612.626398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2575 1.0279 -0.2543 1.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6855 -83.2174 -83.8872 4.0284 -5.9380 4.8006

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