GENERAL INFO

Title: 000033000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22094
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: -387.908618917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0943 -2.2775 1.9188 2.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0802 -61.4259 -55.0490 4.6349 -6.4095 2.3346

JOB |

Energies

Energy Value Units
SCF Done: -387.908622104 Eh
Zero-point correction 0.198471 Eh
Thermal correction to Energy 0.209902 Eh
Thermal correction to Enthalpy 0.210846 Eh
Thermal correction to Gibbs Free Energy 0.159143 Eh
Sum of electronic and zero-point Energies -387.710151 Eh
Sum of electronic and thermal Energies -387.698720 Eh
Sum of electronic and thermal Enthalpies -387.697776 Eh
Sum of electronic and thermal Free Energies -387.749479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0625 -2.3303 1.8557 2.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2633 -61.3828 -54.7094 5.0013 -6.4189 1.9783

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