GENERAL INFO

Title: 000102918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -917.922436852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0643 -2.9034 0.8760 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1683 -67.4775 -70.9533 5.6555 -7.6212 1.9252

JOB |

Energies

Energy Value Units
SCF Done: -917.922424601 Eh
Zero-point correction 0.122013 Eh
Thermal correction to Energy 0.132099 Eh
Thermal correction to Enthalpy 0.133043 Eh
Thermal correction to Gibbs Free Energy 0.085905 Eh
Sum of electronic and zero-point Energies -917.800412 Eh
Sum of electronic and thermal Energies -917.790326 Eh
Sum of electronic and thermal Enthalpies -917.789382 Eh
Sum of electronic and thermal Free Energies -917.836519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9367 0.7760 -2.9750 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1136 -68.5316 -71.9741 4.0819 9.6133 -0.2713

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