GENERAL INFO

Title: 000287919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184563
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: -444.394219724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1793 0.0062 0.0273 2.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6912 -58.5230 -64.7093 0.0170 1.8545 -0.0303

JOB |

Energies

Energy Value Units
SCF Done: -444.394272604 Eh
Zero-point correction 0.241290 Eh
Thermal correction to Energy 0.252424 Eh
Thermal correction to Enthalpy 0.253368 Eh
Thermal correction to Gibbs Free Energy 0.205405 Eh
Sum of electronic and zero-point Energies -444.152982 Eh
Sum of electronic and thermal Energies -444.141849 Eh
Sum of electronic and thermal Enthalpies -444.140905 Eh
Sum of electronic and thermal Free Energies -444.188868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1757 0.0037 -0.1230 2.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6457 -58.5225 -64.8804 0.0052 2.0817 -0.0028

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