GENERAL INFO

Title: 000141085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73632
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: -386.902325201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0049 -0.4197 1.0724 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6082 -46.2881 -50.8200 -1.0252 0.9384 3.1700

JOB |

Energies

Energy Value Units
SCF Done: -386.902325088 Eh
Zero-point correction 0.191707 Eh
Thermal correction to Energy 0.202982 Eh
Thermal correction to Enthalpy 0.203926 Eh
Thermal correction to Gibbs Free Energy 0.154516 Eh
Sum of electronic and zero-point Energies -386.710618 Eh
Sum of electronic and thermal Energies -386.699344 Eh
Sum of electronic and thermal Enthalpies -386.698399 Eh
Sum of electronic and thermal Free Energies -386.747809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9771 0.4065 1.1027 1.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5584 -46.2184 -51.0234 -0.9729 -1.0411 -3.1636

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