GENERAL INFO

Title: 000017300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -960.090837777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4026 -0.2976 0.0000 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1177 -74.3983 -93.1088 1.6878 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -960.090844089 Eh
Zero-point correction 0.175176 Eh
Thermal correction to Energy 0.185600 Eh
Thermal correction to Enthalpy 0.186544 Eh
Thermal correction to Gibbs Free Energy 0.138698 Eh
Sum of electronic and zero-point Energies -959.915668 Eh
Sum of electronic and thermal Energies -959.905244 Eh
Sum of electronic and thermal Enthalpies -959.904300 Eh
Sum of electronic and thermal Free Energies -959.952146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3975 -0.3356 0.0000 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0263 -74.3676 -93.1088 1.4905 0.0001 -0.0003

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