GENERAL INFO

Title: 000153625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 2 O 9
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: -2327.67313699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1575 6.1360 4.3280 7.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.9905 -175.2300 -181.8287 32.8013 8.2638 -2.0891

JOB |

Energies

Energy Value Units
SCF Done: -2327.67327462 Eh
Zero-point correction 0.302138 Eh
Thermal correction to Energy 0.329189 Eh
Thermal correction to Enthalpy 0.330133 Eh
Thermal correction to Gibbs Free Energy 0.241235 Eh
Sum of electronic and zero-point Energies -2327.371137 Eh
Sum of electronic and thermal Energies -2327.344086 Eh
Sum of electronic and thermal Enthalpies -2327.343141 Eh
Sum of electronic and thermal Free Energies -2327.432040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8718 -5.6377 -5.0169 7.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6567 -169.6353 -183.8937 -24.1812 -20.1163 -1.7927

Report data Creative Commons License
This HTML file Creative Commons License