GENERAL INFO

Title: 000131886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -578.221105584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6468 0.1224 -3.3578 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9826 -86.0272 -85.8703 1.5067 13.9473 -2.6212

JOB |

Energies

Energy Value Units
SCF Done: -578.221107639 Eh
Zero-point correction 0.312496 Eh
Thermal correction to Energy 0.329300 Eh
Thermal correction to Enthalpy 0.330245 Eh
Thermal correction to Gibbs Free Energy 0.265994 Eh
Sum of electronic and zero-point Energies -577.908612 Eh
Sum of electronic and thermal Energies -577.891807 Eh
Sum of electronic and thermal Enthalpies -577.890863 Eh
Sum of electronic and thermal Free Energies -577.955114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5127 0.6596 -3.3582 3.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5967 -85.4926 -84.2303 6.6848 -14.2460 0.1326

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