GENERAL INFO

Title: 000202537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 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: -444.441646984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 3.9841 1.3918 4.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1162 -69.4835 -63.3373 2.5470 3.1924 -2.4246

JOB |

Energies

Energy Value Units
SCF Done: -444.441650012 Eh
Zero-point correction 0.239385 Eh
Thermal correction to Energy 0.252523 Eh
Thermal correction to Enthalpy 0.253468 Eh
Thermal correction to Gibbs Free Energy 0.198997 Eh
Sum of electronic and zero-point Energies -444.202265 Eh
Sum of electronic and thermal Energies -444.189127 Eh
Sum of electronic and thermal Enthalpies -444.188182 Eh
Sum of electronic and thermal Free Energies -444.242653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7666 3.8932 1.5736 4.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8913 -69.7658 -63.6959 2.1342 3.2267 -2.9868

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