GENERAL INFO

Title: 000105751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86638
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: -1069.19613735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3338 -0.1562 0.0210 1.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2835 -83.3069 -83.0529 19.2140 0.5325 0.2692

JOB |

Energies

Energy Value Units
SCF Done: -1069.19611656 Eh
Zero-point correction 0.137785 Eh
Thermal correction to Energy 0.150140 Eh
Thermal correction to Enthalpy 0.151084 Eh
Thermal correction to Gibbs Free Energy 0.098684 Eh
Sum of electronic and zero-point Energies -1069.058331 Eh
Sum of electronic and thermal Energies -1069.045976 Eh
Sum of electronic and thermal Enthalpies -1069.045032 Eh
Sum of electronic and thermal Free Energies -1069.097433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 -0.0105 0.0037 1.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6783 -78.3609 -83.0660 20.1004 -0.0049 -0.0059

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