GENERAL INFO

Title: 000228332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
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: -505.702801025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6430 0.7861 0.8796 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8400 -74.6538 -74.2372 4.0718 3.4766 -0.6054

JOB |

Energies

Energy Value Units
SCF Done: -505.702735853 Eh
Zero-point correction 0.287136 Eh
Thermal correction to Energy 0.300649 Eh
Thermal correction to Enthalpy 0.301593 Eh
Thermal correction to Gibbs Free Energy 0.246967 Eh
Sum of electronic and zero-point Energies -505.415600 Eh
Sum of electronic and thermal Energies -505.402087 Eh
Sum of electronic and thermal Enthalpies -505.401143 Eh
Sum of electronic and thermal Free Energies -505.455769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6315 0.8531 -0.8644 3.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5095 -74.8249 -74.2167 -4.6033 3.4802 0.6617

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