GENERAL INFO

Title: 000193921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -722.792127207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7863 -1.6851 1.3064 3.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3140 -91.8188 -85.3368 -19.1657 -0.4681 -4.9982

JOB |

Energies

Energy Value Units
SCF Done: -722.792193571 Eh
Zero-point correction 0.226135 Eh
Thermal correction to Energy 0.240736 Eh
Thermal correction to Enthalpy 0.241681 Eh
Thermal correction to Gibbs Free Energy 0.184725 Eh
Sum of electronic and zero-point Energies -722.566059 Eh
Sum of electronic and thermal Energies -722.551457 Eh
Sum of electronic and thermal Enthalpies -722.550513 Eh
Sum of electronic and thermal Free Energies -722.607468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9935 -1.3402 -1.2476 3.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8579 -94.8056 -85.3465 18.9999 1.5269 1.3998

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