GENERAL INFO

Title: 000069744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49685
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: -998.146682722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9428 -0.0001 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4360 -86.3079 -100.2926 0.0000 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -998.146682722 Eh
Zero-point correction 0.181675 Eh
Thermal correction to Energy 0.192567 Eh
Thermal correction to Enthalpy 0.193511 Eh
Thermal correction to Gibbs Free Energy 0.144771 Eh
Sum of electronic and zero-point Energies -997.965008 Eh
Sum of electronic and thermal Energies -997.954116 Eh
Sum of electronic and thermal Enthalpies -997.953171 Eh
Sum of electronic and thermal Free Energies -998.001912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9428 0.0001 1.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4360 -85.2591 -100.2926 0.0000 0.0001 -0.0003

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