GENERAL INFO

Title: 000276935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174376
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: -444.405098299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9564 -0.6699 0.2551 2.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1457 -59.4846 -62.5959 -2.6122 -1.2639 2.9440

JOB |

Energies

Energy Value Units
SCF Done: -444.405091572 Eh
Zero-point correction 0.241628 Eh
Thermal correction to Energy 0.252632 Eh
Thermal correction to Enthalpy 0.253576 Eh
Thermal correction to Gibbs Free Energy 0.204198 Eh
Sum of electronic and zero-point Energies -444.163463 Eh
Sum of electronic and thermal Energies -444.152460 Eh
Sum of electronic and thermal Enthalpies -444.151516 Eh
Sum of electronic and thermal Free Energies -444.200894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9438 0.2780 0.6986 2.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9741 -58.0543 -64.0878 -2.6472 -1.2312 1.4755

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