GENERAL INFO

Title: 000263656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O2
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: -501.095221897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 -0.8436 1.2068 1.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9852 -65.0962 -69.1144 -0.7282 -0.6682 1.9678

JOB |

Energies

Energy Value Units
SCF Done: -501.095183824 Eh
Zero-point correction 0.212407 Eh
Thermal correction to Energy 0.223849 Eh
Thermal correction to Enthalpy 0.224793 Eh
Thermal correction to Gibbs Free Energy 0.172927 Eh
Sum of electronic and zero-point Energies -500.882777 Eh
Sum of electronic and thermal Energies -500.871335 Eh
Sum of electronic and thermal Enthalpies -500.870390 Eh
Sum of electronic and thermal Free Energies -500.922256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2508 -0.4649 -1.4015 1.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9754 -65.8225 -68.6368 0.9185 -0.0577 -2.4981

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