GENERAL INFO

Title: 000092599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1108.24057637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0644 4.3761 0.0029 4.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3306 -91.6939 -96.1460 -8.1016 0.3649 -0.2789

JOB |

Energies

Energy Value Units
SCF Done: -1108.24049454 Eh
Zero-point correction 0.153230 Eh
Thermal correction to Energy 0.165197 Eh
Thermal correction to Enthalpy 0.166141 Eh
Thermal correction to Gibbs Free Energy 0.114800 Eh
Sum of electronic and zero-point Energies -1108.087265 Eh
Sum of electronic and thermal Energies -1108.075298 Eh
Sum of electronic and thermal Enthalpies -1108.074353 Eh
Sum of electronic and thermal Free Energies -1108.125695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6727 -4.4528 0.0062 4.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9612 -90.6985 -96.1539 6.4973 -0.0125 -0.0081

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