GENERAL INFO

Title: 000114493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94110
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: -427.189451030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7848 -1.0752 -1.5571 2.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7062 -63.7444 -61.7421 -2.2167 -5.0328 -3.0239

JOB |

Energies

Energy Value Units
SCF Done: -427.189490522 Eh
Zero-point correction 0.232918 Eh
Thermal correction to Energy 0.242632 Eh
Thermal correction to Enthalpy 0.243576 Eh
Thermal correction to Gibbs Free Energy 0.198512 Eh
Sum of electronic and zero-point Energies -426.956573 Eh
Sum of electronic and thermal Energies -426.946858 Eh
Sum of electronic and thermal Enthalpies -426.945914 Eh
Sum of electronic and thermal Free Energies -426.990978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 1.0078 1.6105 2.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4966 -63.5007 -62.1259 1.9069 5.0397 -3.1544

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