GENERAL INFO

Title: 000230823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O3
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: -1684.13407655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1115 -0.2978 2.4302 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3382 -124.4646 -110.1399 -0.7913 4.8317 -5.1953

JOB |

Energies

Energy Value Units
SCF Done: -1684.13405134 Eh
Zero-point correction 0.203514 Eh
Thermal correction to Energy 0.220758 Eh
Thermal correction to Enthalpy 0.221702 Eh
Thermal correction to Gibbs Free Energy 0.154837 Eh
Sum of electronic and zero-point Energies -1683.930538 Eh
Sum of electronic and thermal Energies -1683.913293 Eh
Sum of electronic and thermal Enthalpies -1683.912349 Eh
Sum of electronic and thermal Free Energies -1683.979214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8982 2.0889 -1.4359 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8880 -110.6965 -123.0671 1.2465 -1.2926 -6.9062

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