GENERAL INFO

Title: 000077684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -994.053277499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7818 1.3037 0.0396 2.2082

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8538 -79.8723 -77.6824 12.9383 0.4247 0.2237

JOB |

Energies

Energy Value Units
SCF Done: -994.053255313 Eh
Zero-point correction 0.134163 Eh
Thermal correction to Energy 0.145299 Eh
Thermal correction to Enthalpy 0.146244 Eh
Thermal correction to Gibbs Free Energy 0.096458 Eh
Sum of electronic and zero-point Energies -993.919093 Eh
Sum of electronic and thermal Energies -993.907956 Eh
Sum of electronic and thermal Enthalpies -993.907012 Eh
Sum of electronic and thermal Free Energies -993.956797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5006 -1.6197 -0.0006 2.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4797 -75.1388 -77.6937 -14.7292 -0.0074 0.0031

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