GENERAL INFO

Title: 000222497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H24O
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: -508.078497090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8627 0.9260 -1.4023 1.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4587 -77.3133 -76.7500 -5.1638 7.4762 -1.9729

JOB |

Energies

Energy Value Units
SCF Done: -508.078419531 Eh
Zero-point correction 0.327639 Eh
Thermal correction to Energy 0.344174 Eh
Thermal correction to Enthalpy 0.345118 Eh
Thermal correction to Gibbs Free Energy 0.283081 Eh
Sum of electronic and zero-point Energies -507.750780 Eh
Sum of electronic and thermal Energies -507.734245 Eh
Sum of electronic and thermal Enthalpies -507.733301 Eh
Sum of electronic and thermal Free Energies -507.795339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7029 -1.4273 -1.0186 1.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7422 -76.7034 -79.2136 -8.1714 -5.5858 0.5728

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