GENERAL INFO

Title: 000218525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129463
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: -538.990221138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0893 -0.3523 4.0044 4.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3064 -70.6227 -74.5074 0.2115 0.1463 8.3892

JOB |

Energies

Energy Value Units
SCF Done: -538.990215048 Eh
Zero-point correction 0.283765 Eh
Thermal correction to Energy 0.299886 Eh
Thermal correction to Enthalpy 0.300830 Eh
Thermal correction to Gibbs Free Energy 0.238612 Eh
Sum of electronic and zero-point Energies -538.706451 Eh
Sum of electronic and thermal Energies -538.690329 Eh
Sum of electronic and thermal Enthalpies -538.689385 Eh
Sum of electronic and thermal Free Energies -538.751603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 -0.1449 -4.0136 4.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3332 -70.9917 -75.5665 2.6774 -2.9440 -7.7407

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