GENERAL INFO

Title: 000041785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 O 8
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: -1695.09392255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6638 6.8203 1.0097 7.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7398 -162.2467 -144.9041 3.9530 -15.4920 -5.1543

JOB |

Energies

Energy Value Units
SCF Done: -1695.09392900 Eh
Zero-point correction 0.277389 Eh
Thermal correction to Energy 0.301549 Eh
Thermal correction to Enthalpy 0.302493 Eh
Thermal correction to Gibbs Free Energy 0.219322 Eh
Sum of electronic and zero-point Energies -1694.816540 Eh
Sum of electronic and thermal Energies -1694.792380 Eh
Sum of electronic and thermal Enthalpies -1694.791436 Eh
Sum of electronic and thermal Free Energies -1694.874607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1415 4.9654 4.4851 7.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8036 -156.0280 -155.0944 9.5089 -12.4771 -10.6728

Report data Creative Commons License
This HTML file Creative Commons License