GENERAL INFO

Title: 000230814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClO5
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: -1220.42102744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2479 -0.3521 1.3234 1.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1031 -97.4160 -95.7395 2.3040 1.5486 2.0882

JOB |

Energies

Energy Value Units
SCF Done: -1220.42102562 Eh
Zero-point correction 0.151518 Eh
Thermal correction to Energy 0.166653 Eh
Thermal correction to Enthalpy 0.167597 Eh
Thermal correction to Gibbs Free Energy 0.106521 Eh
Sum of electronic and zero-point Energies -1220.269508 Eh
Sum of electronic and thermal Energies -1220.254373 Eh
Sum of electronic and thermal Enthalpies -1220.253429 Eh
Sum of electronic and thermal Free Energies -1220.314505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 -0.9627 0.9725 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3403 -98.6542 -94.3126 1.5002 2.1595 0.3155

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