GENERAL INFO

Title: 000202954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -1221.43717666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5664 -0.4466 -0.1053 0.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7262 -83.8799 -112.4644 0.3917 0.5342 0.1286

JOB |

Energies

Energy Value Units
SCF Done: -1221.43722001 Eh
Zero-point correction 0.162059 Eh
Thermal correction to Energy 0.176244 Eh
Thermal correction to Enthalpy 0.177188 Eh
Thermal correction to Gibbs Free Energy 0.120332 Eh
Sum of electronic and zero-point Energies -1221.275161 Eh
Sum of electronic and thermal Energies -1221.260976 Eh
Sum of electronic and thermal Enthalpies -1221.260032 Eh
Sum of electronic and thermal Free Energies -1221.316888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5393 0.4831 -0.0838 0.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0326 -84.0358 -112.2100 -0.2462 -1.1200 2.3159

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