GENERAL INFO

Title: 000145304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79437
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: -387.912907880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4249 -1.3518 -1.0977 2.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3959 -56.1140 -55.4244 -0.5290 0.6006 -0.9553

JOB |

Energies

Energy Value Units
SCF Done: -387.912929077 Eh
Zero-point correction 0.202754 Eh
Thermal correction to Energy 0.212208 Eh
Thermal correction to Enthalpy 0.213152 Eh
Thermal correction to Gibbs Free Energy 0.168403 Eh
Sum of electronic and zero-point Energies -387.710175 Eh
Sum of electronic and thermal Energies -387.700721 Eh
Sum of electronic and thermal Enthalpies -387.699777 Eh
Sum of electronic and thermal Free Energies -387.744526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3571 1.4564 1.0488 2.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5608 -56.3522 -55.2893 0.4947 -0.6346 -0.9075

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