GENERAL INFO

Title: 000276937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO
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: -444.418676767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 0.7095 -0.6733 1.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0963 -69.3795 -61.0842 -0.3139 -0.4656 2.8265

JOB |

Energies

Energy Value Units
SCF Done: -444.418650058 Eh
Zero-point correction 0.239734 Eh
Thermal correction to Energy 0.251629 Eh
Thermal correction to Enthalpy 0.252574 Eh
Thermal correction to Gibbs Free Energy 0.203231 Eh
Sum of electronic and zero-point Energies -444.178916 Eh
Sum of electronic and thermal Energies -444.167021 Eh
Sum of electronic and thermal Enthalpies -444.166077 Eh
Sum of electronic and thermal Free Energies -444.215420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9830 0.3547 -0.8742 1.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0697 -66.2868 -64.2671 -0.0528 -0.7444 4.8284

Report data Creative Commons License
This HTML file Creative Commons License