GENERAL INFO

Title: 000109087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1613.61392468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0133 -0.3336 1.0726 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3544 -74.3614 -76.0579 0.5973 2.3772 -0.0350

JOB |

Energies

Energy Value Units
SCF Done: -1613.61395413 Eh
Zero-point correction 0.133660 Eh
Thermal correction to Energy 0.145238 Eh
Thermal correction to Enthalpy 0.146182 Eh
Thermal correction to Gibbs Free Energy 0.094670 Eh
Sum of electronic and zero-point Energies -1613.480294 Eh
Sum of electronic and thermal Energies -1613.468716 Eh
Sum of electronic and thermal Enthalpies -1613.467772 Eh
Sum of electronic and thermal Free Energies -1613.519284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9887 -0.3271 -1.1411 3.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2090 -74.3627 -75.8074 -0.7815 1.3351 0.1155

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