GENERAL INFO

Title: 000074699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41931
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: -501.150926889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8705 1.3198 -0.0115 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2734 -69.3864 -65.8780 -0.9654 -0.1450 0.4196

JOB |

Energies

Energy Value Units
SCF Done: -501.150907667 Eh
Zero-point correction 0.211954 Eh
Thermal correction to Energy 0.223713 Eh
Thermal correction to Enthalpy 0.224657 Eh
Thermal correction to Gibbs Free Energy 0.173199 Eh
Sum of electronic and zero-point Energies -500.938954 Eh
Sum of electronic and thermal Energies -500.927195 Eh
Sum of electronic and thermal Enthalpies -500.926251 Eh
Sum of electronic and thermal Free Energies -500.977709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8475 -1.3299 -0.1134 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1984 -69.3133 -65.8544 1.3331 0.2526 -0.0439

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