GENERAL INFO

Title: 000036188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 5
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: -2759.51745963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 2.4290 1.4320 2.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0670 -129.2785 -127.6995 4.0964 -4.6609 -0.1734

JOB |

Energies

Energy Value Units
SCF Done: -2759.51741500 Eh
Zero-point correction 0.129598 Eh
Thermal correction to Energy 0.144456 Eh
Thermal correction to Enthalpy 0.145400 Eh
Thermal correction to Gibbs Free Energy 0.085498 Eh
Sum of electronic and zero-point Energies -2759.387817 Eh
Sum of electronic and thermal Energies -2759.372959 Eh
Sum of electronic and thermal Enthalpies -2759.372015 Eh
Sum of electronic and thermal Free Energies -2759.431917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5625 -2.1902 -1.7858 2.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5620 -128.0695 -127.1234 -4.1374 3.4784 0.0284

Report data Creative Commons License
This HTML file Creative Commons License