GENERAL INFO

Title: 000009862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8027
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: -387.929650023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0292 1.7160 2.4159 3.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0684 -55.9773 -57.3526 3.7402 7.8719 -2.6815

JOB |

Energies

Energy Value Units
SCF Done: -387.929655801 Eh
Zero-point correction 0.197845 Eh
Thermal correction to Energy 0.209775 Eh
Thermal correction to Enthalpy 0.210719 Eh
Thermal correction to Gibbs Free Energy 0.158184 Eh
Sum of electronic and zero-point Energies -387.731811 Eh
Sum of electronic and thermal Energies -387.719881 Eh
Sum of electronic and thermal Enthalpies -387.718937 Eh
Sum of electronic and thermal Free Energies -387.771471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9579 -2.1568 2.0667 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5789 -57.0983 -56.9879 -7.1974 4.8960 3.0340

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