GENERAL INFO

Title: 000108673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 O 2
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: -1072.31123216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7457 -2.8575 0.5442 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2389 -84.6459 -98.0242 10.1875 -2.1603 2.0392

JOB |

Energies

Energy Value Units
SCF Done: -1072.31123078 Eh
Zero-point correction 0.175682 Eh
Thermal correction to Energy 0.188581 Eh
Thermal correction to Enthalpy 0.189525 Eh
Thermal correction to Gibbs Free Energy 0.135771 Eh
Sum of electronic and zero-point Energies -1072.135549 Eh
Sum of electronic and thermal Energies -1072.122649 Eh
Sum of electronic and thermal Enthalpies -1072.121705 Eh
Sum of electronic and thermal Free Energies -1072.175460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7734 -2.8205 0.5455 4.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2630 -84.7031 -98.0347 11.3446 -2.3691 2.0187

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