GENERAL INFO

Title: 000259583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O3
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: -688.085765542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9756 1.6575 2.7238 3.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7113 -80.1387 -89.7124 1.7294 -4.5581 0.5849

JOB |

Energies

Energy Value Units
SCF Done: -688.085769469 Eh
Zero-point correction 0.270028 Eh
Thermal correction to Energy 0.287167 Eh
Thermal correction to Enthalpy 0.288112 Eh
Thermal correction to Gibbs Free Energy 0.223239 Eh
Sum of electronic and zero-point Energies -687.815742 Eh
Sum of electronic and thermal Energies -687.798602 Eh
Sum of electronic and thermal Enthalpies -687.797658 Eh
Sum of electronic and thermal Free Energies -687.862531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0578 2.1096 2.9158 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4969 -79.7680 -87.7796 3.1851 -3.7735 0.8660

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