GENERAL INFO

Title: 000269940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.246809405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1636 0.5728 0.2363 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8183 -65.8944 -69.6678 -1.7491 1.1269 0.5016

JOB |

Energies

Energy Value Units
SCF Done: -465.246797075 Eh
Zero-point correction 0.234267 Eh
Thermal correction to Energy 0.247273 Eh
Thermal correction to Enthalpy 0.248217 Eh
Thermal correction to Gibbs Free Energy 0.193749 Eh
Sum of electronic and zero-point Energies -465.012530 Eh
Sum of electronic and thermal Energies -464.999524 Eh
Sum of electronic and thermal Enthalpies -464.998580 Eh
Sum of electronic and thermal Free Energies -465.053048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 0.4776 -0.2741 0.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2953 -64.5238 -69.5591 2.6732 1.3172 -0.2989

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