GENERAL INFO

Title: 000003036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5
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: -2838.02103273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 0.2814 1.2609 1.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9205 -156.7976 -132.3324 0.2929 -4.8491 -0.2886

JOB |

Energies

Energy Value Units
SCF Done: -2838.02099340 Eh
Zero-point correction 0.185666 Eh
Thermal correction to Energy 0.203818 Eh
Thermal correction to Enthalpy 0.204762 Eh
Thermal correction to Gibbs Free Energy 0.136230 Eh
Sum of electronic and zero-point Energies -2837.835327 Eh
Sum of electronic and thermal Energies -2837.817175 Eh
Sum of electronic and thermal Enthalpies -2837.816231 Eh
Sum of electronic and thermal Free Energies -2837.884763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0494 -0.1946 -1.2766 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0880 -156.5925 -132.0485 -0.6637 4.2280 -1.5018

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