GENERAL INFO

Title: 000245919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO3
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: -1338.92057767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9917 -0.0383 -1.4555 5.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7974 -129.2777 -134.3723 1.5212 -1.3162 -8.8432

JOB |

Energies

Energy Value Units
SCF Done: -1338.92057371 Eh
Zero-point correction 0.231283 Eh
Thermal correction to Energy 0.248556 Eh
Thermal correction to Enthalpy 0.249500 Eh
Thermal correction to Gibbs Free Energy 0.184229 Eh
Sum of electronic and zero-point Energies -1338.689291 Eh
Sum of electronic and thermal Energies -1338.672018 Eh
Sum of electronic and thermal Enthalpies -1338.671074 Eh
Sum of electronic and thermal Free Energies -1338.736345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0034 0.3914 1.3596 5.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5695 -140.3840 -122.9244 2.9790 0.8549 -0.7821

Report data Creative Commons License
This HTML file Creative Commons License