GENERAL INFO

Title: 000274399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.905862582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4406 -1.0443 -0.7797 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0090 -111.9968 -107.9553 4.1264 11.5910 4.0947

JOB |

Energies

Energy Value Units
SCF Done: -881.905880343 Eh
Zero-point correction 0.284090 Eh
Thermal correction to Energy 0.302160 Eh
Thermal correction to Enthalpy 0.303104 Eh
Thermal correction to Gibbs Free Energy 0.235730 Eh
Sum of electronic and zero-point Energies -881.621790 Eh
Sum of electronic and thermal Energies -881.603720 Eh
Sum of electronic and thermal Enthalpies -881.602776 Eh
Sum of electronic and thermal Free Energies -881.670151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4583 0.9690 0.8203 2.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4369 -112.0647 -107.5723 -4.2199 -11.5465 3.8659

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