GENERAL INFO

Title: 000095560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60843
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: -427.190777204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6137 2.0473 -0.9644 3.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5695 -64.3906 -61.2212 -7.3016 3.1262 1.1159

JOB |

Energies

Energy Value Units
SCF Done: -427.190666678 Eh
Zero-point correction 0.230644 Eh
Thermal correction to Energy 0.241533 Eh
Thermal correction to Enthalpy 0.242477 Eh
Thermal correction to Gibbs Free Energy 0.193854 Eh
Sum of electronic and zero-point Energies -426.960023 Eh
Sum of electronic and thermal Energies -426.949134 Eh
Sum of electronic and thermal Enthalpies -426.948190 Eh
Sum of electronic and thermal Free Energies -426.996813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5165 2.1406 1.0184 3.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0076 -65.1432 -61.3402 7.7503 3.3461 -1.4317

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