GENERAL INFO

Title: 000108580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.905068255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9689 -0.5666 0.9339 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9705 -82.1413 -79.0960 12.9446 -4.2352 2.5009

JOB |

Energies

Energy Value Units
SCF Done: -544.905131566 Eh
Zero-point correction 0.311081 Eh
Thermal correction to Energy 0.327982 Eh
Thermal correction to Enthalpy 0.328926 Eh
Thermal correction to Gibbs Free Energy 0.263985 Eh
Sum of electronic and zero-point Energies -544.594051 Eh
Sum of electronic and thermal Energies -544.577150 Eh
Sum of electronic and thermal Enthalpies -544.576205 Eh
Sum of electronic and thermal Free Energies -544.641146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9461 -0.6081 0.9553 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6327 -82.7947 -79.3089 13.2100 -4.4965 2.7196

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