GENERAL INFO

Title: 000106523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84431
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: -544.911725671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9480 0.2622 0.0822 2.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7429 -79.7412 -82.3919 7.6923 2.1820 -0.6408

JOB |

Energies

Energy Value Units
SCF Done: -544.911700350 Eh
Zero-point correction 0.310468 Eh
Thermal correction to Energy 0.327249 Eh
Thermal correction to Enthalpy 0.328194 Eh
Thermal correction to Gibbs Free Energy 0.262019 Eh
Sum of electronic and zero-point Energies -544.601232 Eh
Sum of electronic and thermal Energies -544.584451 Eh
Sum of electronic and thermal Enthalpies -544.583507 Eh
Sum of electronic and thermal Free Energies -544.649681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9463 -0.2668 0.1182 2.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0788 -79.7907 -82.4160 7.7169 -1.8754 0.8143

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