GENERAL INFO

Title: 000281258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.642976667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -0.0184 1.6635 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4936 -94.4721 -111.0512 -0.0803 0.4527 3.0283

JOB |

Energies

Energy Value Units
SCF Done: -731.642970951 Eh
Zero-point correction 0.278635 Eh
Thermal correction to Energy 0.293833 Eh
Thermal correction to Enthalpy 0.294777 Eh
Thermal correction to Gibbs Free Energy 0.235307 Eh
Sum of electronic and zero-point Energies -731.364336 Eh
Sum of electronic and thermal Energies -731.349138 Eh
Sum of electronic and thermal Enthalpies -731.348193 Eh
Sum of electronic and thermal Free Energies -731.407664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0095 1.6637 1.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4171 -93.4929 -111.1655 -0.0814 -2.6251 -0.0521

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