GENERAL INFO

Title: 000102497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81995
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: -387.956097296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0738 0.8817 1.4466 3.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2794 -55.4784 -55.2288 3.9468 2.9776 -1.2074

JOB |

Energies

Energy Value Units
SCF Done: -387.956045539 Eh
Zero-point correction 0.202526 Eh
Thermal correction to Energy 0.212211 Eh
Thermal correction to Enthalpy 0.213156 Eh
Thermal correction to Gibbs Free Energy 0.168231 Eh
Sum of electronic and zero-point Energies -387.753520 Eh
Sum of electronic and thermal Energies -387.743834 Eh
Sum of electronic and thermal Enthalpies -387.742890 Eh
Sum of electronic and thermal Free Energies -387.787814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0286 -1.0279 1.4453 3.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1655 -55.9720 -55.1624 4.5365 -2.9140 1.3887

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