GENERAL INFO

Title: 000221680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O3
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: -730.877543126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6181 -0.6383 0.0004 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9156 -87.0293 -102.2091 11.0392 0.0018 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -730.877545062 Eh
Zero-point correction 0.283578 Eh
Thermal correction to Energy 0.298577 Eh
Thermal correction to Enthalpy 0.299521 Eh
Thermal correction to Gibbs Free Energy 0.242106 Eh
Sum of electronic and zero-point Energies -730.593967 Eh
Sum of electronic and thermal Energies -730.578969 Eh
Sum of electronic and thermal Enthalpies -730.578024 Eh
Sum of electronic and thermal Free Energies -730.635439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6105 0.6572 0.0004 1.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9923 -87.3664 -102.2091 11.0754 -0.0018 -0.0025

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