GENERAL INFO

Title: 000096801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63983
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: -688.085489885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8003 1.6060 3.5230 3.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0502 -86.1833 -86.9035 6.8043 -1.7205 6.6578

JOB |

Energies

Energy Value Units
SCF Done: -688.085489785 Eh
Zero-point correction 0.269781 Eh
Thermal correction to Energy 0.286818 Eh
Thermal correction to Enthalpy 0.287762 Eh
Thermal correction to Gibbs Free Energy 0.223284 Eh
Sum of electronic and zero-point Energies -687.815709 Eh
Sum of electronic and thermal Energies -687.798672 Eh
Sum of electronic and thermal Enthalpies -687.797728 Eh
Sum of electronic and thermal Free Energies -687.862206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 2.2064 -3.1721 3.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5036 -82.6885 -89.4943 -7.0229 -3.9479 -5.5414

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