GENERAL INFO

Title: 000227400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O
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: -427.163229806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 0.2671 -1.1169 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3420 -60.6097 -65.0526 -3.1336 0.6705 -1.0936

JOB |

Energies

Energy Value Units
SCF Done: -427.163233282 Eh
Zero-point correction 0.231887 Eh
Thermal correction to Energy 0.242671 Eh
Thermal correction to Enthalpy 0.243615 Eh
Thermal correction to Gibbs Free Energy 0.194979 Eh
Sum of electronic and zero-point Energies -426.931346 Eh
Sum of electronic and thermal Energies -426.920563 Eh
Sum of electronic and thermal Enthalpies -426.919618 Eh
Sum of electronic and thermal Free Energies -426.968254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 -0.0693 1.1175 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5428 -61.9096 -64.5294 1.7446 1.0654 1.5482

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