GENERAL INFO

Title: 000257048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162112
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: -763.042169611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5250 -3.0985 1.0122 4.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2976 -103.8742 -90.0436 9.1705 1.7741 0.4434

JOB |

Energies

Energy Value Units
SCF Done: -763.042165775 Eh
Zero-point correction 0.273305 Eh
Thermal correction to Energy 0.290760 Eh
Thermal correction to Enthalpy 0.291704 Eh
Thermal correction to Gibbs Free Energy 0.226369 Eh
Sum of electronic and zero-point Energies -762.768861 Eh
Sum of electronic and thermal Energies -762.751406 Eh
Sum of electronic and thermal Enthalpies -762.750462 Eh
Sum of electronic and thermal Free Energies -762.815797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2710 -3.3463 0.8048 4.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4692 -103.0102 -90.4725 8.3710 3.6906 -1.0256

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