GENERAL INFO

Title: 000222421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O
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: -428.395892528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2283 2.5658 1.2910 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2972 -66.9108 -63.8205 -6.1326 -3.7028 -1.9291

JOB |

Energies

Energy Value Units
SCF Done: -428.395914072 Eh
Zero-point correction 0.249356 Eh
Thermal correction to Energy 0.262886 Eh
Thermal correction to Enthalpy 0.263831 Eh
Thermal correction to Gibbs Free Energy 0.207117 Eh
Sum of electronic and zero-point Energies -428.146558 Eh
Sum of electronic and thermal Energies -428.133028 Eh
Sum of electronic and thermal Enthalpies -428.132083 Eh
Sum of electronic and thermal Free Energies -428.188797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2246 -2.5449 1.3322 2.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3124 -66.9686 -63.7801 -6.1665 3.8523 1.9322

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