GENERAL INFO

Title: 000227882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142823
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: -730.902414166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0799 -1.9906 1.2565 3.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1819 -95.5847 -95.6085 6.2258 -6.6724 0.1905

JOB |

Energies

Energy Value Units
SCF Done: -730.902412794 Eh
Zero-point correction 0.282601 Eh
Thermal correction to Energy 0.300043 Eh
Thermal correction to Enthalpy 0.300988 Eh
Thermal correction to Gibbs Free Energy 0.235279 Eh
Sum of electronic and zero-point Energies -730.619812 Eh
Sum of electronic and thermal Energies -730.602369 Eh
Sum of electronic and thermal Enthalpies -730.601425 Eh
Sum of electronic and thermal Free Energies -730.667134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0124 -2.0170 1.3226 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1326 -96.9023 -95.6641 5.8231 -6.4516 0.7076

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