GENERAL INFO

Title: 000219506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O
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: -389.142064249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0827 -0.0733 -2.7323 2.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0078 -56.5854 -60.3601 -0.1046 -5.8257 0.2292

JOB |

Energies

Energy Value Units
SCF Done: -389.142080614 Eh
Zero-point correction 0.220942 Eh
Thermal correction to Energy 0.232796 Eh
Thermal correction to Enthalpy 0.233740 Eh
Thermal correction to Gibbs Free Energy 0.184525 Eh
Sum of electronic and zero-point Energies -388.921138 Eh
Sum of electronic and thermal Energies -388.909285 Eh
Sum of electronic and thermal Enthalpies -388.908341 Eh
Sum of electronic and thermal Free Energies -388.957556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9297 -0.7643 -2.6822 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4233 -56.8661 -60.8450 -1.5568 -5.6159 -1.0643

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