GENERAL INFO

Title: 000285207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20N2O
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: -538.860065314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3300 -2.6432 -1.1132 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5077 -76.7729 -75.9761 -6.3036 4.2577 0.4805

JOB |

Energies

Energy Value Units
SCF Done: -538.860063978 Eh
Zero-point correction 0.283361 Eh
Thermal correction to Energy 0.298685 Eh
Thermal correction to Enthalpy 0.299629 Eh
Thermal correction to Gibbs Free Energy 0.238280 Eh
Sum of electronic and zero-point Energies -538.576703 Eh
Sum of electronic and thermal Energies -538.561379 Eh
Sum of electronic and thermal Enthalpies -538.560435 Eh
Sum of electronic and thermal Free Energies -538.621784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 -2.5387 1.3361 2.8870

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7043 -77.0134 -75.9106 6.4253 3.9064 -0.2192

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