GENERAL INFO

Title: 000038035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25159
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: -1840.76919738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2289 -3.0706 -0.0006 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7572 -106.7388 -101.5392 7.3192 0.0025 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1840.76918781 Eh
Zero-point correction 0.148868 Eh
Thermal correction to Energy 0.161131 Eh
Thermal correction to Enthalpy 0.162076 Eh
Thermal correction to Gibbs Free Energy 0.108596 Eh
Sum of electronic and zero-point Energies -1840.620320 Eh
Sum of electronic and thermal Energies -1840.608056 Eh
Sum of electronic and thermal Enthalpies -1840.607112 Eh
Sum of electronic and thermal Free Energies -1840.660592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0107 3.1494 0.0013 3.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7763 -103.7151 -101.5400 -7.0378 -0.0048 -0.0111

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