GENERAL INFO

Title: 000229100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141854
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: -881.907480643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 0.4353 -0.4917 1.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5822 -99.1116 -123.3966 0.6222 0.8404 5.8638

JOB |

Energies

Energy Value Units
SCF Done: -881.907440725 Eh
Zero-point correction 0.282164 Eh
Thermal correction to Energy 0.301307 Eh
Thermal correction to Enthalpy 0.302251 Eh
Thermal correction to Gibbs Free Energy 0.232043 Eh
Sum of electronic and zero-point Energies -881.625277 Eh
Sum of electronic and thermal Energies -881.606134 Eh
Sum of electronic and thermal Enthalpies -881.605190 Eh
Sum of electronic and thermal Free Energies -881.675398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9245 -0.3089 -0.4210 1.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3550 -101.0245 -121.4383 0.6006 -1.7232 -8.5522

Report data Creative Commons License
This HTML file Creative Commons License