GENERAL INFO

Title: 000144688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79858
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: -501.147979009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.1898 -0.0038 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5788 -65.4606 -64.5785 -0.0085 6.1697 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -501.147978371 Eh
Zero-point correction 0.208701 Eh
Thermal correction to Energy 0.221057 Eh
Thermal correction to Enthalpy 0.222001 Eh
Thermal correction to Gibbs Free Energy 0.171475 Eh
Sum of electronic and zero-point Energies -500.939277 Eh
Sum of electronic and thermal Energies -500.926922 Eh
Sum of electronic and thermal Enthalpies -500.925978 Eh
Sum of electronic and thermal Free Energies -500.976504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -2.1903 0.0002 2.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3489 -65.8471 -63.8092 0.0166 4.8592 -0.0067

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