GENERAL INFO

Title: 000258855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O2
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: -576.008222822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2589 2.5173 -1.1076 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5296 -80.8220 -75.8325 -0.4031 -9.6829 -0.4097

JOB |

Energies

Energy Value Units
SCF Done: -576.008225286 Eh
Zero-point correction 0.282761 Eh
Thermal correction to Energy 0.298966 Eh
Thermal correction to Enthalpy 0.299910 Eh
Thermal correction to Gibbs Free Energy 0.236928 Eh
Sum of electronic and zero-point Energies -575.725465 Eh
Sum of electronic and thermal Energies -575.709260 Eh
Sum of electronic and thermal Enthalpies -575.708316 Eh
Sum of electronic and thermal Free Energies -575.771297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2994 -2.4935 -1.1503 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4215 -80.8635 -76.0505 -0.9759 9.4720 0.1156

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