GENERAL INFO

Title: 000226842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143673
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: -500.881163183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1704 -1.3615 -0.6940 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0226 -68.9500 -67.2800 -1.3616 7.0323 0.7928

JOB |

Energies

Energy Value Units
SCF Done: -500.881164749 Eh
Zero-point correction 0.276465 Eh
Thermal correction to Energy 0.291447 Eh
Thermal correction to Enthalpy 0.292391 Eh
Thermal correction to Gibbs Free Energy 0.235490 Eh
Sum of electronic and zero-point Energies -500.604699 Eh
Sum of electronic and thermal Energies -500.589718 Eh
Sum of electronic and thermal Enthalpies -500.588774 Eh
Sum of electronic and thermal Free Energies -500.645675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1726 1.3566 0.7029 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0338 -69.0108 -67.2365 1.4252 -7.0008 0.7937

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