GENERAL INFO

Title: 000275796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.622675528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5118 -0.1407 -1.7836 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8234 -105.9060 -104.6903 0.6652 5.5369 4.1822

JOB |

Energies

Energy Value Units
SCF Done: -805.622684151 Eh
Zero-point correction 0.261911 Eh
Thermal correction to Energy 0.276257 Eh
Thermal correction to Enthalpy 0.277201 Eh
Thermal correction to Gibbs Free Energy 0.220195 Eh
Sum of electronic and zero-point Energies -805.360773 Eh
Sum of electronic and thermal Energies -805.346427 Eh
Sum of electronic and thermal Enthalpies -805.345483 Eh
Sum of electronic and thermal Free Energies -805.402489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 -0.1533 1.7891 1.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6151 -106.1112 -104.6942 -0.4744 5.7491 -3.6408

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