GENERAL INFO

Title: 000272019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -807.022346775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1101 3.1972 2.3258 4.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4877 -111.2728 -109.2676 4.5544 2.6216 -13.1069

JOB |

Energies

Energy Value Units
SCF Done: -807.022387663 Eh
Zero-point correction 0.297366 Eh
Thermal correction to Energy 0.313597 Eh
Thermal correction to Enthalpy 0.314541 Eh
Thermal correction to Gibbs Free Energy 0.253148 Eh
Sum of electronic and zero-point Energies -806.725021 Eh
Sum of electronic and thermal Energies -806.708791 Eh
Sum of electronic and thermal Enthalpies -806.707847 Eh
Sum of electronic and thermal Free Energies -806.769240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1038 -3.3381 -2.1246 4.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8632 -112.7272 -108.0922 -5.0791 -2.8426 -12.9511

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