GENERAL INFO

Title: 000096245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 4
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: -1377.22047688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 -1.8220 -0.3454 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7676 -130.9601 -130.6313 -1.7907 2.2072 7.0127

JOB |

Energies

Energy Value Units
SCF Done: -1377.22047705 Eh
Zero-point correction 0.250088 Eh
Thermal correction to Energy 0.269430 Eh
Thermal correction to Enthalpy 0.270374 Eh
Thermal correction to Gibbs Free Energy 0.197688 Eh
Sum of electronic and zero-point Energies -1376.970389 Eh
Sum of electronic and thermal Energies -1376.951047 Eh
Sum of electronic and thermal Enthalpies -1376.950103 Eh
Sum of electronic and thermal Free Energies -1377.022789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2006 1.8018 -0.4638 1.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7786 -131.6069 -129.6552 -2.3789 -1.7688 -7.1493

Report data Creative Commons License
This HTML file Creative Commons License