GENERAL INFO

Title: 000097698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 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: -1071.35052975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4280 3.4346 1.4157 4.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3699 -88.6430 -88.0896 8.8499 -0.0072 -5.7648

JOB |

Energies

Energy Value Units
SCF Done: -1071.35048747 Eh
Zero-point correction 0.166247 Eh
Thermal correction to Energy 0.180184 Eh
Thermal correction to Enthalpy 0.181128 Eh
Thermal correction to Gibbs Free Energy 0.121989 Eh
Sum of electronic and zero-point Energies -1071.184241 Eh
Sum of electronic and thermal Energies -1071.170304 Eh
Sum of electronic and thermal Enthalpies -1071.169360 Eh
Sum of electronic and thermal Free Energies -1071.228499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2141 -3.7780 -0.7227 4.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8841 -89.9665 -85.9517 -7.2144 2.0997 -4.7261

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