GENERAL INFO

Title: 000258482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160972
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: -731.627593823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8464 2.2750 0.4906 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9978 -109.2857 -101.4929 9.6016 2.6632 -2.4658

JOB |

Energies

Energy Value Units
SCF Done: -731.627560374 Eh
Zero-point correction 0.278094 Eh
Thermal correction to Energy 0.293150 Eh
Thermal correction to Enthalpy 0.294094 Eh
Thermal correction to Gibbs Free Energy 0.234279 Eh
Sum of electronic and zero-point Energies -731.349466 Eh
Sum of electronic and thermal Energies -731.334411 Eh
Sum of electronic and thermal Enthalpies -731.333466 Eh
Sum of electronic and thermal Free Energies -731.393281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9313 -2.0700 -0.9900 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0246 -107.5853 -101.6721 -8.5482 -5.5167 -2.9037

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