GENERAL INFO

Title: 000262468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O
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: -616.307027023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6375 -1.7575 3.0629 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3963 -82.8963 -87.4624 -9.8927 11.4729 -3.6260

JOB |

Energies

Energy Value Units
SCF Done: -616.306986821 Eh
Zero-point correction 0.319958 Eh
Thermal correction to Energy 0.336187 Eh
Thermal correction to Enthalpy 0.337131 Eh
Thermal correction to Gibbs Free Energy 0.275678 Eh
Sum of electronic and zero-point Energies -615.987029 Eh
Sum of electronic and thermal Energies -615.970800 Eh
Sum of electronic and thermal Enthalpies -615.969856 Eh
Sum of electronic and thermal Free Energies -616.031309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6498 2.0900 -2.8351 4.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8372 -82.2165 -88.2476 11.3200 -10.4218 -2.9259

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