GENERAL INFO

Title: 000142313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 1
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: -729.222644709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8558 -4.1709 1.7478 5.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6796 -100.7918 -106.2097 -8.7013 -2.4190 3.7413

JOB |

Energies

Energy Value Units
SCF Done: -729.222692084 Eh
Zero-point correction 0.232894 Eh
Thermal correction to Energy 0.246757 Eh
Thermal correction to Enthalpy 0.247701 Eh
Thermal correction to Gibbs Free Energy 0.191478 Eh
Sum of electronic and zero-point Energies -728.989798 Eh
Sum of electronic and thermal Energies -728.975935 Eh
Sum of electronic and thermal Enthalpies -728.974991 Eh
Sum of electronic and thermal Free Energies -729.031214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5833 -4.5899 0.9302 5.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9839 -102.6564 -105.4962 -6.9332 -2.7057 4.0210

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