GENERAL INFO

Title: 000246728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151483
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: -389.144785400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3335 2.8705 -0.3782 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0074 -61.2490 -55.9503 -6.0612 0.9420 0.5172

JOB |

Energies

Energy Value Units
SCF Done: -389.144792115 Eh
Zero-point correction 0.221950 Eh
Thermal correction to Energy 0.234058 Eh
Thermal correction to Enthalpy 0.235002 Eh
Thermal correction to Gibbs Free Energy 0.182212 Eh
Sum of electronic and zero-point Energies -388.922842 Eh
Sum of electronic and thermal Energies -388.910734 Eh
Sum of electronic and thermal Enthalpies -388.909790 Eh
Sum of electronic and thermal Free Energies -388.962581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3319 -2.8895 -0.1858 2.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0350 -61.3938 -55.8981 -6.2584 -0.5402 -0.1178

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