GENERAL INFO

Title: 000274372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169937
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: -501.089046446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5753 2.3488 -1.6766 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0181 -64.3628 -64.0049 0.9778 0.3338 -1.4980

JOB |

Energies

Energy Value Units
SCF Done: -501.089062012 Eh
Zero-point correction 0.213022 Eh
Thermal correction to Energy 0.223302 Eh
Thermal correction to Enthalpy 0.224246 Eh
Thermal correction to Gibbs Free Energy 0.178011 Eh
Sum of electronic and zero-point Energies -500.876040 Eh
Sum of electronic and thermal Energies -500.865760 Eh
Sum of electronic and thermal Enthalpies -500.864816 Eh
Sum of electronic and thermal Free Energies -500.911051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 -2.3104 -1.7355 3.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0401 -64.5180 -63.9764 0.9377 -0.3447 1.4284

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