GENERAL INFO

Title: 000213165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O4
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: -763.242965713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6178 -1.2377 -0.6521 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6728 -84.0613 -87.7225 -2.5596 -18.9830 -7.0195

JOB |

Energies

Energy Value Units
SCF Done: -763.242953989 Eh
Zero-point correction 0.274918 Eh
Thermal correction to Energy 0.293269 Eh
Thermal correction to Enthalpy 0.294213 Eh
Thermal correction to Gibbs Free Energy 0.225386 Eh
Sum of electronic and zero-point Energies -762.968036 Eh
Sum of electronic and thermal Energies -762.949685 Eh
Sum of electronic and thermal Enthalpies -762.948741 Eh
Sum of electronic and thermal Free Energies -763.017568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6582 -0.9605 0.9504 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4820 -80.0419 -93.5568 -4.1769 -18.7070 3.7959

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