GENERAL INFO

Title: 000117497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4
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: -724.006551480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8955 -0.5430 -0.7012 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3338 -83.0190 -80.5245 -14.6965 9.8421 -1.9777

JOB |

Energies

Energy Value Units
SCF Done: -724.006549314 Eh
Zero-point correction 0.247974 Eh
Thermal correction to Energy 0.264606 Eh
Thermal correction to Enthalpy 0.265550 Eh
Thermal correction to Gibbs Free Energy 0.200212 Eh
Sum of electronic and zero-point Energies -723.758575 Eh
Sum of electronic and thermal Energies -723.741944 Eh
Sum of electronic and thermal Enthalpies -723.741000 Eh
Sum of electronic and thermal Free Energies -723.806337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9121 -0.5075 0.6827 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3223 -82.3937 -80.7451 14.6324 9.6410 1.7241

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