GENERAL INFO

Title: 000262503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168379
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: -805.617677375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5528 -1.1725 0.3578 5.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6010 -95.6180 -113.3538 22.5271 -2.1112 -0.6314

JOB |

Energies

Energy Value Units
SCF Done: -805.617679719 Eh
Zero-point correction 0.261232 Eh
Thermal correction to Energy 0.275907 Eh
Thermal correction to Enthalpy 0.276851 Eh
Thermal correction to Gibbs Free Energy 0.219801 Eh
Sum of electronic and zero-point Energies -805.356447 Eh
Sum of electronic and thermal Energies -805.341773 Eh
Sum of electronic and thermal Enthalpies -805.340828 Eh
Sum of electronic and thermal Free Energies -805.397879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5422 1.2150 0.3794 5.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0515 -96.0285 -113.3793 23.0022 2.1841 0.4481

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