GENERAL INFO

Title: 000287205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185018
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: -806.995898902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8697 -1.8706 -0.3805 6.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2976 -112.0851 -104.3829 -3.6873 2.7074 -3.5769

JOB |

Energies

Energy Value Units
SCF Done: -806.995816517 Eh
Zero-point correction 0.296977 Eh
Thermal correction to Energy 0.312646 Eh
Thermal correction to Enthalpy 0.313590 Eh
Thermal correction to Gibbs Free Energy 0.254296 Eh
Sum of electronic and zero-point Energies -806.698840 Eh
Sum of electronic and thermal Energies -806.683171 Eh
Sum of electronic and thermal Enthalpies -806.682226 Eh
Sum of electronic and thermal Free Energies -806.741520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7304 -2.2226 0.5629 6.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6660 -113.7186 -103.0836 4.1274 0.1868 2.4395

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