GENERAL INFO

Title: 000025121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.114775617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8118 3.7582 0.2566 4.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1499 -72.1553 -69.9940 -3.2998 -3.5446 5.1599

JOB |

Energies

Energy Value Units
SCF Done: -501.114810841 Eh
Zero-point correction 0.210326 Eh
Thermal correction to Energy 0.221747 Eh
Thermal correction to Enthalpy 0.222691 Eh
Thermal correction to Gibbs Free Energy 0.174286 Eh
Sum of electronic and zero-point Energies -500.904485 Eh
Sum of electronic and thermal Energies -500.893064 Eh
Sum of electronic and thermal Enthalpies -500.892120 Eh
Sum of electronic and thermal Free Energies -500.940525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8752 -3.9648 0.9929 4.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1989 -75.2790 -68.7313 -0.7877 4.9991 -2.8873

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