GENERAL INFO

Title: 000148626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 3
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: -688.028941730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1096 2.4734 -4.1886 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5965 -83.2701 -90.2500 4.2566 -0.6533 -0.3997

JOB |

Energies

Energy Value Units
SCF Done: -688.028867093 Eh
Zero-point correction 0.267875 Eh
Thermal correction to Energy 0.285212 Eh
Thermal correction to Enthalpy 0.286156 Eh
Thermal correction to Gibbs Free Energy 0.221727 Eh
Sum of electronic and zero-point Energies -687.760992 Eh
Sum of electronic and thermal Energies -687.743655 Eh
Sum of electronic and thermal Enthalpies -687.742711 Eh
Sum of electronic and thermal Free Energies -687.807140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8685 3.3988 -3.6812 5.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5268 -83.7560 -91.1761 4.5610 -0.2562 1.8724

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