GENERAL INFO

Title: 000104431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 1
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: -538.959376440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4578 3.4374 0.6382 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4397 -77.1790 -76.4159 -6.0934 0.9965 -1.3179

JOB |

Energies

Energy Value Units
SCF Done: -538.959414308 Eh
Zero-point correction 0.284119 Eh
Thermal correction to Energy 0.299635 Eh
Thermal correction to Enthalpy 0.300579 Eh
Thermal correction to Gibbs Free Energy 0.238854 Eh
Sum of electronic and zero-point Energies -538.675296 Eh
Sum of electronic and thermal Energies -538.659779 Eh
Sum of electronic and thermal Enthalpies -538.658835 Eh
Sum of electronic and thermal Free Energies -538.720560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4663 3.4367 -0.6229 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5190 -78.1836 -75.7722 -5.6063 3.0360 -0.5394

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