GENERAL INFO

Title: 000236383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136436
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: -730.921532958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3427 -2.2560 -2.4042 3.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4711 -95.6160 -94.9770 -1.2342 -2.7637 -4.1029

JOB |

Energies

Energy Value Units
SCF Done: -730.921466737 Eh
Zero-point correction 0.282096 Eh
Thermal correction to Energy 0.299120 Eh
Thermal correction to Enthalpy 0.300065 Eh
Thermal correction to Gibbs Free Energy 0.235145 Eh
Sum of electronic and zero-point Energies -730.639371 Eh
Sum of electronic and thermal Energies -730.622346 Eh
Sum of electronic and thermal Enthalpies -730.621402 Eh
Sum of electronic and thermal Free Energies -730.686322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5805 -2.3302 -2.1786 3.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3589 -95.8798 -95.2590 -0.6248 -1.4341 -4.2340

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