GENERAL INFO

Title: 000043665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1727.79513924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7634 -1.0596 -0.0001 1.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9302 -88.4996 -93.6017 7.9727 0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1727.79514265 Eh
Zero-point correction 0.153090 Eh
Thermal correction to Energy 0.165741 Eh
Thermal correction to Enthalpy 0.166685 Eh
Thermal correction to Gibbs Free Energy 0.113407 Eh
Sum of electronic and zero-point Energies -1727.642053 Eh
Sum of electronic and thermal Energies -1727.629402 Eh
Sum of electronic and thermal Enthalpies -1727.628458 Eh
Sum of electronic and thermal Free Energies -1727.681735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 -0.8109 0.0001 1.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4991 -84.5429 -93.6022 -5.4326 0.0002 0.0004

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