GENERAL INFO

Title: 000180528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: -1763.47865914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3311 0.1970 0.0001 0.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3139 -91.3639 -98.8409 1.8585 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1763.47866114 Eh
Zero-point correction 0.115940 Eh
Thermal correction to Energy 0.126841 Eh
Thermal correction to Enthalpy 0.127785 Eh
Thermal correction to Gibbs Free Energy 0.077949 Eh
Sum of electronic and zero-point Energies -1763.362721 Eh
Sum of electronic and thermal Energies -1763.351820 Eh
Sum of electronic and thermal Enthalpies -1763.350876 Eh
Sum of electronic and thermal Free Energies -1763.400712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3229 0.2106 0.0001 0.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3980 -91.2214 -98.8412 1.5024 0.0003 0.0007

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