GENERAL INFO

Title: 000086640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 1
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: -541.376209955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 -1.5389 0.6488 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4990 -76.2550 -81.2863 1.4785 -0.4326 -0.5986

JOB |

Energies

Energy Value Units
SCF Done: -541.376248879 Eh
Zero-point correction 0.247856 Eh
Thermal correction to Energy 0.260275 Eh
Thermal correction to Enthalpy 0.261219 Eh
Thermal correction to Gibbs Free Energy 0.210273 Eh
Sum of electronic and zero-point Energies -541.128392 Eh
Sum of electronic and thermal Energies -541.115974 Eh
Sum of electronic and thermal Enthalpies -541.115030 Eh
Sum of electronic and thermal Free Energies -541.165976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3770 1.5937 0.6531 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9865 -76.2659 -81.2916 1.3871 0.3505 0.5809

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