GENERAL INFO

Title: 000287018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl7
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: -3526.03691570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7835 -1.0000 -0.0041 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8937 -128.5197 -136.1576 1.1612 -0.0302 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -3526.03691549 Eh
Zero-point correction 0.086411 Eh
Thermal correction to Energy 0.102314 Eh
Thermal correction to Enthalpy 0.103258 Eh
Thermal correction to Gibbs Free Energy 0.039718 Eh
Sum of electronic and zero-point Energies -3525.950504 Eh
Sum of electronic and thermal Energies -3525.934601 Eh
Sum of electronic and thermal Enthalpies -3525.933657 Eh
Sum of electronic and thermal Free Energies -3525.997197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7831 -1.0003 0.0002 1.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8144 -128.3953 -136.1579 -1.0708 0.0012 -0.0009

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