GENERAL INFO

Title: 000226603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O4
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: -882.188431946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2029 -0.1843 1.2409 1.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5988 -100.0988 -118.2555 1.7370 0.4183 -5.8623

JOB |

Energies

Energy Value Units
SCF Done: -882.188425275 Eh
Zero-point correction 0.299718 Eh
Thermal correction to Energy 0.317293 Eh
Thermal correction to Enthalpy 0.318238 Eh
Thermal correction to Gibbs Free Energy 0.251172 Eh
Sum of electronic and zero-point Energies -881.888707 Eh
Sum of electronic and thermal Energies -881.871132 Eh
Sum of electronic and thermal Enthalpies -881.870188 Eh
Sum of electronic and thermal Free Energies -881.937254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2035 -0.2815 -1.2219 1.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0797 -99.1966 -119.0701 -1.5953 0.0825 3.9878

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