GENERAL INFO

Title: 000122912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -992.833541226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6986 2.6416 0.0003 3.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1796 -78.0350 -75.8410 1.9858 0.0382 -0.0274

JOB |

Energies

Energy Value Units
SCF Done: -992.833564662 Eh
Zero-point correction 0.110596 Eh
Thermal correction to Energy 0.120976 Eh
Thermal correction to Enthalpy 0.121920 Eh
Thermal correction to Gibbs Free Energy 0.074073 Eh
Sum of electronic and zero-point Energies -992.722968 Eh
Sum of electronic and thermal Energies -992.712588 Eh
Sum of electronic and thermal Enthalpies -992.711644 Eh
Sum of electronic and thermal Free Energies -992.759491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1787 -3.7720 0.0003 3.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3507 -81.5855 -75.8413 -3.7990 -0.0010 -0.0022

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