GENERAL INFO

Title: 000038034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Cl 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: -1840.77108366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3117 2.2352 0.6582 2.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3976 -106.8792 -105.0737 9.0785 -10.4800 -3.4146

JOB |

Energies

Energy Value Units
SCF Done: -1840.77109685 Eh
Zero-point correction 0.149278 Eh
Thermal correction to Energy 0.162260 Eh
Thermal correction to Enthalpy 0.163204 Eh
Thermal correction to Gibbs Free Energy 0.107946 Eh
Sum of electronic and zero-point Energies -1840.621819 Eh
Sum of electronic and thermal Energies -1840.608837 Eh
Sum of electronic and thermal Enthalpies -1840.607893 Eh
Sum of electronic and thermal Free Energies -1840.663151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0620 1.3140 1.9484 2.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2586 -96.6273 -108.8837 11.3384 -1.9276 -1.7786

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