GENERAL INFO

Title: 000262638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.812032674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3216 4.3357 -0.0734 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8221 -112.6221 -115.0564 4.9963 -0.3522 -0.0757

JOB |

Energies

Energy Value Units
SCF Done: -806.812028794 Eh
Zero-point correction 0.278752 Eh
Thermal correction to Energy 0.294980 Eh
Thermal correction to Enthalpy 0.295924 Eh
Thermal correction to Gibbs Free Energy 0.235887 Eh
Sum of electronic and zero-point Energies -806.533277 Eh
Sum of electronic and thermal Energies -806.517049 Eh
Sum of electronic and thermal Enthalpies -806.516105 Eh
Sum of electronic and thermal Free Energies -806.576142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4153 4.3283 0.0053 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1160 -112.3285 -115.0600 -6.0556 -0.0209 0.0024

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