GENERAL INFO

Title: 000293132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.729919552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4118 -1.6590 -1.8112 2.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6854 -125.9598 -116.9275 -6.8288 -5.5100 -5.3731

JOB |

Energies

Energy Value Units
SCF Done: -880.729904185 Eh
Zero-point correction 0.261851 Eh
Thermal correction to Energy 0.278766 Eh
Thermal correction to Enthalpy 0.279710 Eh
Thermal correction to Gibbs Free Energy 0.214877 Eh
Sum of electronic and zero-point Energies -880.468053 Eh
Sum of electronic and thermal Energies -880.451138 Eh
Sum of electronic and thermal Enthalpies -880.450194 Eh
Sum of electronic and thermal Free Energies -880.515027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2966 1.6259 1.8633 2.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5908 -125.3218 -116.5935 7.3799 6.1848 -5.0935

Report data Creative Commons License
This HTML file Creative Commons License