GENERAL INFO

Title: 000285276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179411
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: -722.692418315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6966 5.4397 1.9567 5.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7214 -81.6769 -84.4211 -2.6337 6.6961 1.6606

JOB |

Energies

Energy Value Units
SCF Done: -722.692518265 Eh
Zero-point correction 0.225289 Eh
Thermal correction to Energy 0.239889 Eh
Thermal correction to Enthalpy 0.240833 Eh
Thermal correction to Gibbs Free Energy 0.182322 Eh
Sum of electronic and zero-point Energies -722.467229 Eh
Sum of electronic and thermal Energies -722.452629 Eh
Sum of electronic and thermal Enthalpies -722.451685 Eh
Sum of electronic and thermal Free Energies -722.510196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7978 4.4000 3.7294 5.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5280 -83.5411 -82.4666 -4.7311 4.3772 1.3642

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