GENERAL INFO

Title: 000093251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59414
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: -1763.47282222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4562 -0.1518 0.0000 2.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9236 -93.4055 -98.8921 -5.1399 0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1763.47285478 Eh
Zero-point correction 0.116299 Eh
Thermal correction to Energy 0.127129 Eh
Thermal correction to Enthalpy 0.128074 Eh
Thermal correction to Gibbs Free Energy 0.078582 Eh
Sum of electronic and zero-point Energies -1763.356555 Eh
Sum of electronic and thermal Energies -1763.345725 Eh
Sum of electronic and thermal Enthalpies -1763.344781 Eh
Sum of electronic and thermal Free Energies -1763.394272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0828 1.3099 0.0000 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7959 -87.4380 -98.8924 -5.6219 -0.0001 0.0001

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