GENERAL INFO

Title: 000114508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -387.954752622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5710 2.0409 -1.0890 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6674 -56.4188 -54.8902 -4.8302 2.7418 1.2167

JOB |

Energies

Energy Value Units
SCF Done: -387.954856552 Eh
Zero-point correction 0.202743 Eh
Thermal correction to Energy 0.212346 Eh
Thermal correction to Enthalpy 0.213290 Eh
Thermal correction to Gibbs Free Energy 0.168504 Eh
Sum of electronic and zero-point Energies -387.752114 Eh
Sum of electronic and thermal Energies -387.742511 Eh
Sum of electronic and thermal Enthalpies -387.741567 Eh
Sum of electronic and thermal Free Energies -387.786352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0215 -2.6066 1.0398 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3981 -59.0835 -54.7808 5.9638 -2.3046 1.7085

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