GENERAL INFO

Title: 000106967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.971887938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3436 -0.2282 -0.7400 2.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4279 -85.0383 -86.9284 3.5712 -3.9773 0.1860

JOB |

Energies

Energy Value Units
SCF Done: -582.971906366 Eh
Zero-point correction 0.316559 Eh
Thermal correction to Energy 0.333289 Eh
Thermal correction to Enthalpy 0.334234 Eh
Thermal correction to Gibbs Free Energy 0.272349 Eh
Sum of electronic and zero-point Energies -582.655347 Eh
Sum of electronic and thermal Energies -582.638617 Eh
Sum of electronic and thermal Enthalpies -582.637673 Eh
Sum of electronic and thermal Free Energies -582.699557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 0.1978 0.7376 2.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0028 -85.1633 -86.9024 -3.7736 3.9278 0.2292

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