GENERAL INFO

Title: 000250466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156187
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: -466.431443025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7781 -1.4811 -1.4902 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1090 -76.0826 -65.1129 -1.5193 0.5498 -3.9189

JOB |

Energies

Energy Value Units
SCF Done: -466.431466774 Eh
Zero-point correction 0.258353 Eh
Thermal correction to Energy 0.270589 Eh
Thermal correction to Enthalpy 0.271533 Eh
Thermal correction to Gibbs Free Energy 0.219811 Eh
Sum of electronic and zero-point Energies -466.173114 Eh
Sum of electronic and thermal Energies -466.160878 Eh
Sum of electronic and thermal Enthalpies -466.159933 Eh
Sum of electronic and thermal Free Energies -466.211656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7904 -1.2978 1.6467 2.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0507 -75.2321 -66.1761 1.4765 0.6200 4.9934

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