GENERAL INFO

Title: 000014515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 1
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: -389.140910086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3879 -1.1071 1.0283 2.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5810 -59.0810 -54.0284 -3.4613 4.0473 1.2516

JOB |

Energies

Energy Value Units
SCF Done: -389.140858556 Eh
Zero-point correction 0.226092 Eh
Thermal correction to Energy 0.236072 Eh
Thermal correction to Enthalpy 0.237016 Eh
Thermal correction to Gibbs Free Energy 0.191509 Eh
Sum of electronic and zero-point Energies -388.914767 Eh
Sum of electronic and thermal Energies -388.904787 Eh
Sum of electronic and thermal Enthalpies -388.903843 Eh
Sum of electronic and thermal Free Energies -388.949349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3635 1.1151 -1.0519 2.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3134 -59.1674 -54.1919 3.4604 -4.1909 1.3825

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