GENERAL INFO

Title: 000041540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27330
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: -1840.76500449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2536 1.2547 0.0000 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6781 -112.1677 -102.4791 9.2645 0.0011 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1840.76506020 Eh
Zero-point correction 0.148795 Eh
Thermal correction to Energy 0.161088 Eh
Thermal correction to Enthalpy 0.162033 Eh
Thermal correction to Gibbs Free Energy 0.108793 Eh
Sum of electronic and zero-point Energies -1840.616266 Eh
Sum of electronic and thermal Energies -1840.603972 Eh
Sum of electronic and thermal Enthalpies -1840.603028 Eh
Sum of electronic and thermal Free Energies -1840.656268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5196 1.1694 0.0000 1.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0848 -107.3271 -102.4779 -11.6913 0.0018 0.0028

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