GENERAL INFO

Title: 000200734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.961716584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8080 1.5695 1.8358 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6276 -58.1743 -45.6861 -2.5504 5.2077 0.9453

JOB |

Energies

Energy Value Units
SCF Done: -386.961693689 Eh
Zero-point correction 0.193848 Eh
Thermal correction to Energy 0.204467 Eh
Thermal correction to Enthalpy 0.205411 Eh
Thermal correction to Gibbs Free Energy 0.158580 Eh
Sum of electronic and zero-point Energies -386.767846 Eh
Sum of electronic and thermal Energies -386.757227 Eh
Sum of electronic and thermal Enthalpies -386.756283 Eh
Sum of electronic and thermal Free Energies -386.803114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 -1.1706 -2.0518 2.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4743 -59.1230 -46.0477 2.6727 -5.1279 0.0322

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