GENERAL INFO

Title: 000092347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 O 1
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: -1456.53715151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3211 -0.1215 -0.8731 2.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5591 -105.1253 -92.8399 -8.0223 3.2803 2.3877

JOB |

Energies

Energy Value Units
SCF Done: -1456.53709849 Eh
Zero-point correction 0.162037 Eh
Thermal correction to Energy 0.175080 Eh
Thermal correction to Enthalpy 0.176024 Eh
Thermal correction to Gibbs Free Energy 0.121378 Eh
Sum of electronic and zero-point Energies -1456.375061 Eh
Sum of electronic and thermal Energies -1456.362018 Eh
Sum of electronic and thermal Enthalpies -1456.361074 Eh
Sum of electronic and thermal Free Energies -1456.415720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3882 -0.0030 0.6802 2.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7957 -98.2865 -97.1689 8.2494 -7.4706 4.9536

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