GENERAL INFO

Title: 000137281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71119
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: -387.931414008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0374 0.6199 -2.7021 3.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8137 -56.5089 -58.3729 -3.6220 8.4784 0.0792

JOB |

Energies

Energy Value Units
SCF Done: -387.931434695 Eh
Zero-point correction 0.198521 Eh
Thermal correction to Energy 0.210088 Eh
Thermal correction to Enthalpy 0.211032 Eh
Thermal correction to Gibbs Free Energy 0.160432 Eh
Sum of electronic and zero-point Energies -387.732913 Eh
Sum of electronic and thermal Energies -387.721347 Eh
Sum of electronic and thermal Enthalpies -387.720402 Eh
Sum of electronic and thermal Free Energies -387.771003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0170 0.3463 -2.7654 3.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0067 -56.5570 -58.5886 -2.9079 9.0414 0.0934

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