GENERAL INFO

Title: 000139061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71575
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: -427.183786450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6737 1.5356 -0.0004 1.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0351 -63.0217 -61.7887 4.1798 -0.0036 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -427.183784641 Eh
Zero-point correction 0.233200 Eh
Thermal correction to Energy 0.242157 Eh
Thermal correction to Enthalpy 0.243101 Eh
Thermal correction to Gibbs Free Energy 0.199698 Eh
Sum of electronic and zero-point Energies -426.950584 Eh
Sum of electronic and thermal Energies -426.941628 Eh
Sum of electronic and thermal Enthalpies -426.940683 Eh
Sum of electronic and thermal Free Energies -426.984086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6584 -1.5423 0.0007 1.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9079 -63.2070 -61.7887 -4.1290 0.0046 0.0028

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