GENERAL INFO

Title: 000205986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O
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: -387.890981780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2815 -0.8786 -1.4656 1.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5105 -56.8548 -58.5609 -0.3879 -3.5953 -2.5153

JOB |

Energies

Energy Value Units
SCF Done: -387.890960978 Eh
Zero-point correction 0.198831 Eh
Thermal correction to Energy 0.210197 Eh
Thermal correction to Enthalpy 0.211141 Eh
Thermal correction to Gibbs Free Energy 0.161088 Eh
Sum of electronic and zero-point Energies -387.692130 Eh
Sum of electronic and thermal Energies -387.680764 Eh
Sum of electronic and thermal Enthalpies -387.679820 Eh
Sum of electronic and thermal Free Energies -387.729873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2559 -1.5514 0.7255 1.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6117 -59.1900 -55.6309 2.4585 -2.7953 1.5276

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