GENERAL INFO

Title: 000109224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.038675628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2508 -2.0005 0.9330 2.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7947 -85.7794 -84.9501 5.0140 -4.7146 5.3370

JOB |

Energies

Energy Value Units
SCF Done: -582.038692407 Eh
Zero-point correction 0.310550 Eh
Thermal correction to Energy 0.327374 Eh
Thermal correction to Enthalpy 0.328318 Eh
Thermal correction to Gibbs Free Energy 0.263669 Eh
Sum of electronic and zero-point Energies -581.728143 Eh
Sum of electronic and thermal Energies -581.711318 Eh
Sum of electronic and thermal Enthalpies -581.710374 Eh
Sum of electronic and thermal Free Energies -581.775023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1628 2.0121 1.0178 2.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4670 -85.8257 -85.4860 4.9258 4.7737 -5.6522

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