GENERAL INFO

Title: 000280569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176529
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: -883.115327735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9616 6.0752 1.5683 6.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9844 -133.3747 -117.5327 5.9565 2.1691 -3.6602

JOB |

Energies

Energy Value Units
SCF Done: -883.115342815 Eh
Zero-point correction 0.304973 Eh
Thermal correction to Energy 0.324396 Eh
Thermal correction to Enthalpy 0.325341 Eh
Thermal correction to Gibbs Free Energy 0.256441 Eh
Sum of electronic and zero-point Energies -882.810369 Eh
Sum of electronic and thermal Energies -882.790946 Eh
Sum of electronic and thermal Enthalpies -882.790002 Eh
Sum of electronic and thermal Free Energies -882.858902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2423 -6.1773 -0.1946 6.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3714 -133.5047 -116.6608 -8.8496 -1.3738 0.2963

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