GENERAL INFO

Title: 000251155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22O2
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: -582.042361061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0252 -3.5748 -0.7052 4.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3032 -88.7560 -81.2657 -6.3755 0.7392 -0.5211

JOB |

Energies

Energy Value Units
SCF Done: -582.042367711 Eh
Zero-point correction 0.309672 Eh
Thermal correction to Energy 0.326565 Eh
Thermal correction to Enthalpy 0.327509 Eh
Thermal correction to Gibbs Free Energy 0.263534 Eh
Sum of electronic and zero-point Energies -581.732696 Eh
Sum of electronic and thermal Energies -581.715802 Eh
Sum of electronic and thermal Enthalpies -581.714858 Eh
Sum of electronic and thermal Free Energies -581.778834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0990 3.6014 -0.0512 4.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5053 -87.8396 -81.3281 -5.9603 -1.7308 -0.5302

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