GENERAL INFO

Title: 000247459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20N2O
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: -500.876870913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 -0.1501 0.5395 1.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3566 -78.3863 -67.8476 10.6418 -0.7489 1.5972

JOB |

Energies

Energy Value Units
SCF Done: -500.876775598 Eh
Zero-point correction 0.277377 Eh
Thermal correction to Energy 0.291996 Eh
Thermal correction to Enthalpy 0.292940 Eh
Thermal correction to Gibbs Free Energy 0.237879 Eh
Sum of electronic and zero-point Energies -500.599398 Eh
Sum of electronic and thermal Energies -500.584779 Eh
Sum of electronic and thermal Enthalpies -500.583835 Eh
Sum of electronic and thermal Free Energies -500.638896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3527 -0.2638 -0.4728 1.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7020 -80.0921 -67.7589 -9.7199 -0.5923 -1.1081

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