GENERAL INFO

Title: 000026630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 1
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: -427.180833119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9267 2.1687 -1.1799 4.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3745 -61.7358 -63.4744 9.6141 -3.9863 0.3098

JOB |

Energies

Energy Value Units
SCF Done: -427.180839333 Eh
Zero-point correction 0.227026 Eh
Thermal correction to Energy 0.239957 Eh
Thermal correction to Enthalpy 0.240902 Eh
Thermal correction to Gibbs Free Energy 0.186162 Eh
Sum of electronic and zero-point Energies -426.953813 Eh
Sum of electronic and thermal Energies -426.940882 Eh
Sum of electronic and thermal Enthalpies -426.939938 Eh
Sum of electronic and thermal Free Energies -426.994677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8976 2.1127 1.3642 4.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2052 -61.9890 -63.6110 -9.8738 -5.0363 -0.3553

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