GENERAL INFO

Title: 000110917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88763
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: -501.089361664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1663 -0.6188 -1.2552 1.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6302 -66.1111 -64.8441 5.9758 5.0865 1.4329

JOB |

Energies

Energy Value Units
SCF Done: -501.089369419 Eh
Zero-point correction 0.213229 Eh
Thermal correction to Energy 0.223718 Eh
Thermal correction to Enthalpy 0.224662 Eh
Thermal correction to Gibbs Free Energy 0.178016 Eh
Sum of electronic and zero-point Energies -500.876141 Eh
Sum of electronic and thermal Energies -500.865652 Eh
Sum of electronic and thermal Enthalpies -500.864707 Eh
Sum of electronic and thermal Free Energies -500.911353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1299 -0.6788 1.2574 1.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8522 -66.6117 -64.9880 -6.0318 5.0133 -1.1584

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