GENERAL INFO

Title: 000030908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -559.193025277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2478 1.5072 0.1703 8.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0209 -70.4077 -65.8688 2.3432 -1.2448 1.2243

JOB |

Energies

Energy Value Units
SCF Done: -559.193015153 Eh
Zero-point correction 0.285411 Eh
Thermal correction to Energy 0.300065 Eh
Thermal correction to Enthalpy 0.301009 Eh
Thermal correction to Gibbs Free Energy 0.243089 Eh
Sum of electronic and zero-point Energies -558.907605 Eh
Sum of electronic and thermal Energies -558.892950 Eh
Sum of electronic and thermal Enthalpies -558.892006 Eh
Sum of electronic and thermal Free Energies -558.949926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9823 1.1478 0.1931 8.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0245 -70.6938 -65.6732 3.4833 0.1515 -0.5478

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