GENERAL INFO

Title: 000277576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.601265711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8117 1.6817 -0.6787 2.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6098 -67.2796 -61.1110 4.3587 -1.8773 -0.1302

JOB |

Energies

Energy Value Units
SCF Done: -445.601313302 Eh
Zero-point correction 0.260758 Eh
Thermal correction to Energy 0.274331 Eh
Thermal correction to Enthalpy 0.275276 Eh
Thermal correction to Gibbs Free Energy 0.222011 Eh
Sum of electronic and zero-point Energies -445.340555 Eh
Sum of electronic and thermal Energies -445.326982 Eh
Sum of electronic and thermal Enthalpies -445.326038 Eh
Sum of electronic and thermal Free Energies -445.379302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9963 -1.0932 -1.1775 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6083 -65.9399 -61.6425 2.7528 3.1372 -1.6269

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