GENERAL INFO

Title: 000237705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144299
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: -730.907833359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5123 -0.6963 -1.5824 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0604 -96.9207 -94.3055 6.0856 2.8961 2.8163

JOB |

Energies

Energy Value Units
SCF Done: -730.907821417 Eh
Zero-point correction 0.282513 Eh
Thermal correction to Energy 0.299185 Eh
Thermal correction to Enthalpy 0.300129 Eh
Thermal correction to Gibbs Free Energy 0.238913 Eh
Sum of electronic and zero-point Energies -730.625308 Eh
Sum of electronic and thermal Energies -730.608636 Eh
Sum of electronic and thermal Enthalpies -730.607692 Eh
Sum of electronic and thermal Free Energies -730.668909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7000 0.5693 1.4363 2.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4871 -96.9811 -94.4088 -6.3059 -2.4532 1.7479

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