GENERAL INFO

Title: 000013694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1
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: -998.154667547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0944 -1.9024 -0.0001 2.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7796 -86.3977 -100.1967 -4.9108 0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -998.154674819 Eh
Zero-point correction 0.181945 Eh
Thermal correction to Energy 0.192848 Eh
Thermal correction to Enthalpy 0.193792 Eh
Thermal correction to Gibbs Free Energy 0.144882 Eh
Sum of electronic and zero-point Energies -997.972730 Eh
Sum of electronic and thermal Energies -997.961827 Eh
Sum of electronic and thermal Enthalpies -997.960883 Eh
Sum of electronic and thermal Free Energies -998.009792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 1.5780 0.0001 2.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7989 -82.9572 -100.1978 5.1826 -0.0003 0.0004

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