GENERAL INFO

Title: 000263282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167779
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: -883.123719021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8644 4.7409 0.9188 4.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4216 -118.1174 -120.9571 7.7473 8.5075 -3.4371

JOB |

Energies

Energy Value Units
SCF Done: -883.123749039 Eh
Zero-point correction 0.306362 Eh
Thermal correction to Energy 0.325524 Eh
Thermal correction to Enthalpy 0.326469 Eh
Thermal correction to Gibbs Free Energy 0.257442 Eh
Sum of electronic and zero-point Energies -882.817387 Eh
Sum of electronic and thermal Energies -882.798225 Eh
Sum of electronic and thermal Enthalpies -882.797280 Eh
Sum of electronic and thermal Free Energies -882.866307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9615 -4.6913 -1.0663 4.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5640 -122.5831 -118.6403 11.2199 -3.7570 2.0910

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