GENERAL INFO

Title: 000209158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.741604276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4731 0.5125 1.6279 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3687 -116.0266 -117.0571 0.2985 -4.9907 -2.9342

JOB |

Energies

Energy Value Units
SCF Done: -880.741559180 Eh
Zero-point correction 0.261327 Eh
Thermal correction to Energy 0.278954 Eh
Thermal correction to Enthalpy 0.279898 Eh
Thermal correction to Gibbs Free Energy 0.212683 Eh
Sum of electronic and zero-point Energies -880.480232 Eh
Sum of electronic and thermal Energies -880.462605 Eh
Sum of electronic and thermal Enthalpies -880.461661 Eh
Sum of electronic and thermal Free Energies -880.528876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4386 0.8157 1.5548 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0519 -113.9642 -119.6972 2.6402 3.3286 -0.4966

Report data Creative Commons License
This HTML file Creative Commons License