GENERAL INFO

Title: 000069522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.584495767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 0.5937 -0.8031 0.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3040 -65.6627 -70.3957 1.7551 -5.9106 0.2675

JOB |

Energies

Energy Value Units
SCF Done: -519.584470866 Eh
Zero-point correction 0.243762 Eh
Thermal correction to Energy 0.258001 Eh
Thermal correction to Enthalpy 0.258945 Eh
Thermal correction to Gibbs Free Energy 0.200458 Eh
Sum of electronic and zero-point Energies -519.340709 Eh
Sum of electronic and thermal Energies -519.326470 Eh
Sum of electronic and thermal Enthalpies -519.325526 Eh
Sum of electronic and thermal Free Energies -519.384013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0494 -0.6672 -0.7429 0.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2868 -65.8605 -70.2008 2.4525 5.7701 -0.7952

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