GENERAL INFO

Title: 000018154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 3
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: -1492.65923842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 0.3029 -0.4609 0.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4857 -89.9211 -98.8005 8.0185 2.1467 -0.1456

JOB |

Energies

Energy Value Units
SCF Done: -1492.65925992 Eh
Zero-point correction 0.151907 Eh
Thermal correction to Energy 0.166054 Eh
Thermal correction to Enthalpy 0.166998 Eh
Thermal correction to Gibbs Free Energy 0.109116 Eh
Sum of electronic and zero-point Energies -1492.507353 Eh
Sum of electronic and thermal Energies -1492.493206 Eh
Sum of electronic and thermal Enthalpies -1492.492262 Eh
Sum of electronic and thermal Free Energies -1492.550144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5016 -0.5792 0.4796 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5991 -83.4609 -99.0337 -6.7652 -1.7888 0.7112

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