GENERAL INFO

Title: 000213070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4
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: -724.006416112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1540 2.6481 1.4495 3.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3717 -76.9198 -86.4956 -9.2383 13.9370 5.2591

JOB |

Energies

Energy Value Units
SCF Done: -724.006426715 Eh
Zero-point correction 0.247882 Eh
Thermal correction to Energy 0.264398 Eh
Thermal correction to Enthalpy 0.265342 Eh
Thermal correction to Gibbs Free Energy 0.202039 Eh
Sum of electronic and zero-point Energies -723.758545 Eh
Sum of electronic and thermal Energies -723.742029 Eh
Sum of electronic and thermal Enthalpies -723.741085 Eh
Sum of electronic and thermal Free Energies -723.804388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2623 -2.8473 0.9803 3.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7199 -76.2038 -85.2480 -7.0757 -15.9783 -4.3619

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