GENERAL INFO

Title: 000227413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O
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: -466.445468665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 -0.7401 -2.7644 2.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5685 -68.2693 -71.9436 -1.7518 -8.4023 -1.2354

JOB |

Energies

Energy Value Units
SCF Done: -466.445467935 Eh
Zero-point correction 0.258921 Eh
Thermal correction to Energy 0.271133 Eh
Thermal correction to Enthalpy 0.272077 Eh
Thermal correction to Gibbs Free Energy 0.220045 Eh
Sum of electronic and zero-point Energies -466.186547 Eh
Sum of electronic and thermal Energies -466.174335 Eh
Sum of electronic and thermal Enthalpies -466.173391 Eh
Sum of electronic and thermal Free Energies -466.225423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -1.2970 -2.5548 2.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1160 -68.6851 -72.0486 -3.4801 -7.8861 -1.7996

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