GENERAL INFO

Title: 000198999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 O 5
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: -1567.73857807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6088 -0.8024 0.9356 1.3747

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8190 -143.7564 -149.3158 13.7242 -2.8236 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -1567.73855173 Eh
Zero-point correction 0.294647 Eh
Thermal correction to Energy 0.317195 Eh
Thermal correction to Enthalpy 0.318139 Eh
Thermal correction to Gibbs Free Energy 0.236871 Eh
Sum of electronic and zero-point Energies -1567.443905 Eh
Sum of electronic and thermal Energies -1567.421357 Eh
Sum of electronic and thermal Enthalpies -1567.420413 Eh
Sum of electronic and thermal Free Energies -1567.501681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0705 -0.3072 -0.8057 1.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2504 -157.6283 -149.6568 -6.0072 -0.1997 -2.1747

Report data Creative Commons License
This HTML file Creative Commons License