GENERAL INFO

Title: 000297698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO5
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: -1221.62629559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2380 1.5339 0.6810 3.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0082 -92.9765 -100.3167 -10.7780 5.7114 3.4244

JOB |

Energies

Energy Value Units
SCF Done: -1221.62624429 Eh
Zero-point correction 0.174853 Eh
Thermal correction to Energy 0.189933 Eh
Thermal correction to Enthalpy 0.190877 Eh
Thermal correction to Gibbs Free Energy 0.130036 Eh
Sum of electronic and zero-point Energies -1221.451392 Eh
Sum of electronic and thermal Energies -1221.436311 Eh
Sum of electronic and thermal Enthalpies -1221.435367 Eh
Sum of electronic and thermal Free Energies -1221.496208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4442 -0.7888 0.9031 3.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3348 -99.4057 -96.0880 -10.9625 -0.8186 -3.8445

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