GENERAL INFO

Title: 000028451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23060
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: -1727.81846349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 0.0165 5.8796 5.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4021 -93.5629 -96.2853 -0.0955 -0.0111 -0.0304

JOB |

Energies

Energy Value Units
SCF Done: -1727.81843190 Eh
Zero-point correction 0.154805 Eh
Thermal correction to Energy 0.167317 Eh
Thermal correction to Enthalpy 0.168262 Eh
Thermal correction to Gibbs Free Energy 0.111590 Eh
Sum of electronic and zero-point Energies -1727.663627 Eh
Sum of electronic and thermal Energies -1727.651115 Eh
Sum of electronic and thermal Enthalpies -1727.650170 Eh
Sum of electronic and thermal Free Energies -1727.706842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0298 0.0001 -5.8796 5.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6079 -93.3577 -92.5124 0.0030 0.0104 -0.0024

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