GENERAL INFO

Title: 000027825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18272
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: -538.900041980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8450 4.6276 -1.2777 4.8745

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9916 -92.7086 -73.9132 0.9729 -1.0357 1.1646

JOB |

Energies

Energy Value Units
SCF Done: -538.900052298 Eh
Zero-point correction 0.282947 Eh
Thermal correction to Energy 0.298487 Eh
Thermal correction to Enthalpy 0.299431 Eh
Thermal correction to Gibbs Free Energy 0.238391 Eh
Sum of electronic and zero-point Energies -538.617105 Eh
Sum of electronic and thermal Energies -538.601566 Eh
Sum of electronic and thermal Enthalpies -538.600621 Eh
Sum of electronic and thermal Free Energies -538.661661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0984 -4.2670 2.0847 4.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6207 -91.5387 -75.5754 -0.3406 0.9024 5.0763

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