GENERAL INFO

Title: 000251514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154962
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: -806.791339205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3047 -0.0034 -1.5923 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7360 -109.0181 -105.1590 1.3509 0.3798 3.1327

JOB |

Energies

Energy Value Units
SCF Done: -806.791321972 Eh
Zero-point correction 0.280137 Eh
Thermal correction to Energy 0.297333 Eh
Thermal correction to Enthalpy 0.298277 Eh
Thermal correction to Gibbs Free Energy 0.231531 Eh
Sum of electronic and zero-point Energies -806.511185 Eh
Sum of electronic and thermal Energies -806.493989 Eh
Sum of electronic and thermal Enthalpies -806.493045 Eh
Sum of electronic and thermal Free Energies -806.559791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2343 0.1997 1.6350 2.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6049 -108.2556 -105.9063 -1.5429 0.5750 3.3269

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