GENERAL INFO

Title: 000240189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152657
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: -427.178206579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2218 2.2676 1.9169 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4997 -64.7360 -63.3091 5.0212 4.2653 -2.4692

JOB |

Energies

Energy Value Units
SCF Done: -427.178149114 Eh
Zero-point correction 0.227043 Eh
Thermal correction to Energy 0.239177 Eh
Thermal correction to Enthalpy 0.240121 Eh
Thermal correction to Gibbs Free Energy 0.189467 Eh
Sum of electronic and zero-point Energies -426.951106 Eh
Sum of electronic and thermal Energies -426.938973 Eh
Sum of electronic and thermal Enthalpies -426.938028 Eh
Sum of electronic and thermal Free Energies -426.988683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0095 2.5617 -1.6513 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6969 -66.5035 -62.4703 -5.4372 3.4619 2.4170

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