GENERAL INFO

Title: 000087066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1069.16581047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4338 -5.1895 0.1259 9.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4648 -73.3323 -83.2594 -2.6781 0.2840 -0.1539

JOB |

Energies

Energy Value Units
SCF Done: -1069.16577145 Eh
Zero-point correction 0.137006 Eh
Thermal correction to Energy 0.149680 Eh
Thermal correction to Enthalpy 0.150624 Eh
Thermal correction to Gibbs Free Energy 0.096478 Eh
Sum of electronic and zero-point Energies -1069.028765 Eh
Sum of electronic and thermal Energies -1069.016091 Eh
Sum of electronic and thermal Enthalpies -1069.015147 Eh
Sum of electronic and thermal Free Energies -1069.069293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0553 -5.6950 0.0143 9.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2523 -73.9143 -83.2610 1.2599 0.0109 0.0554

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