GENERAL INFO

Title: 000144868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79734
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: -389.111931255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5105 1.3651 1.2492 1.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9934 -63.1392 -53.2487 -1.0020 -0.9292 -3.2639

JOB |

Energies

Energy Value Units
SCF Done: -389.111911460 Eh
Zero-point correction 0.221556 Eh
Thermal correction to Energy 0.233403 Eh
Thermal correction to Enthalpy 0.234347 Eh
Thermal correction to Gibbs Free Energy 0.183665 Eh
Sum of electronic and zero-point Energies -388.890356 Eh
Sum of electronic and thermal Energies -388.878509 Eh
Sum of electronic and thermal Enthalpies -388.877564 Eh
Sum of electronic and thermal Free Energies -388.928247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5280 1.2839 -1.3253 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0599 -62.7482 -53.7276 0.7844 -0.8720 3.8750

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