GENERAL INFO

Title: 000105647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86688
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: -501.114887745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4003 -2.0173 0.5040 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9547 -70.2791 -68.3985 2.3763 -1.6109 2.8488

JOB |

Energies

Energy Value Units
SCF Done: -501.114887237 Eh
Zero-point correction 0.208569 Eh
Thermal correction to Energy 0.221632 Eh
Thermal correction to Enthalpy 0.222577 Eh
Thermal correction to Gibbs Free Energy 0.168013 Eh
Sum of electronic and zero-point Energies -500.906318 Eh
Sum of electronic and thermal Energies -500.893255 Eh
Sum of electronic and thermal Enthalpies -500.892311 Eh
Sum of electronic and thermal Free Energies -500.946875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 2.0134 0.5088 2.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9812 -70.5489 -68.3978 2.4977 1.5814 -2.8430

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