GENERAL INFO

Title: 000261633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3
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: -1687.32899857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 0.9946 -0.3869 1.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3663 -77.1274 -86.3375 -1.7879 0.2585 -4.2092

JOB |

Energies

Energy Value Units
SCF Done: -1687.32899787 Eh
Zero-point correction 0.103248 Eh
Thermal correction to Energy 0.113564 Eh
Thermal correction to Enthalpy 0.114509 Eh
Thermal correction to Gibbs Free Energy 0.065077 Eh
Sum of electronic and zero-point Energies -1687.225750 Eh
Sum of electronic and thermal Energies -1687.215433 Eh
Sum of electronic and thermal Enthalpies -1687.214489 Eh
Sum of electronic and thermal Free Energies -1687.263921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 -1.0655 0.0124 1.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5058 -74.8675 -87.9537 -0.1111 -0.0210 0.1098

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