GENERAL INFO

Title: 000280971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O4
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: -722.785358663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 0.2999 -0.8777 1.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9264 -79.4587 -79.9025 -13.1154 -0.0320 2.2201

JOB |

Energies

Energy Value Units
SCF Done: -722.785336061 Eh
Zero-point correction 0.226270 Eh
Thermal correction to Energy 0.240863 Eh
Thermal correction to Enthalpy 0.241807 Eh
Thermal correction to Gibbs Free Energy 0.184879 Eh
Sum of electronic and zero-point Energies -722.559066 Eh
Sum of electronic and thermal Energies -722.544473 Eh
Sum of electronic and thermal Enthalpies -722.543529 Eh
Sum of electronic and thermal Free Energies -722.600457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9946 -0.2613 0.9089 1.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3587 -79.7578 -80.2644 13.2867 -0.9961 2.3380

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