GENERAL INFO

Title: 000241605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146369
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: -806.765330733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6896 -0.7468 -1.3032 1.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2583 -108.4628 -106.4750 -2.9998 1.8865 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -806.765347628 Eh
Zero-point correction 0.279919 Eh
Thermal correction to Energy 0.296917 Eh
Thermal correction to Enthalpy 0.297861 Eh
Thermal correction to Gibbs Free Energy 0.233462 Eh
Sum of electronic and zero-point Energies -806.485429 Eh
Sum of electronic and thermal Energies -806.468431 Eh
Sum of electronic and thermal Enthalpies -806.467486 Eh
Sum of electronic and thermal Free Energies -806.531886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8056 0.8333 1.1785 1.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4256 -108.8910 -106.8306 0.3199 -1.7598 1.1352

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