GENERAL INFO

Title: 000226167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.150121015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5339 -0.1941 -2.1811 2.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5104 -123.4314 -106.9706 -0.4775 -8.3718 -5.5506

JOB |

Energies

Energy Value Units
SCF Done: -883.150088715 Eh
Zero-point correction 0.306109 Eh
Thermal correction to Energy 0.325037 Eh
Thermal correction to Enthalpy 0.325982 Eh
Thermal correction to Gibbs Free Energy 0.257569 Eh
Sum of electronic and zero-point Energies -882.843980 Eh
Sum of electronic and thermal Energies -882.825051 Eh
Sum of electronic and thermal Enthalpies -882.824107 Eh
Sum of electronic and thermal Free Energies -882.892519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4885 1.2211 -1.8299 2.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9163 -111.6273 -119.3289 4.7545 -6.1756 -8.9757

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