GENERAL INFO

Title: 000175365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107149
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: -544.952369627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1356 1.4376 0.5539 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0200 -79.8752 -81.2197 -6.8770 -1.9037 0.6524

JOB |

Energies

Energy Value Units
SCF Done: -544.952373333 Eh
Zero-point correction 0.317389 Eh
Thermal correction to Energy 0.330275 Eh
Thermal correction to Enthalpy 0.331219 Eh
Thermal correction to Gibbs Free Energy 0.278669 Eh
Sum of electronic and zero-point Energies -544.634985 Eh
Sum of electronic and thermal Energies -544.622099 Eh
Sum of electronic and thermal Enthalpies -544.621154 Eh
Sum of electronic and thermal Free Energies -544.673705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1367 -1.4468 -0.5273 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9606 -79.8534 -81.2179 6.8646 1.7413 0.6677

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