GENERAL INFO

Title: 000109936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 7
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: -3411.88007634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -0.2566 1.0631 1.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0958 -123.3532 -113.4212 0.1886 -0.8241 0.3708

JOB |

Energies

Energy Value Units
SCF Done: -3411.88007658 Eh
Zero-point correction 0.071555 Eh
Thermal correction to Energy 0.084907 Eh
Thermal correction to Enthalpy 0.085851 Eh
Thermal correction to Gibbs Free Energy 0.029246 Eh
Sum of electronic and zero-point Energies -3411.808522 Eh
Sum of electronic and thermal Energies -3411.795170 Eh
Sum of electronic and thermal Enthalpies -3411.794226 Eh
Sum of electronic and thermal Free Energies -3411.850831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 0.2845 -1.0562 1.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1262 -123.3409 -113.3245 -0.1277 0.7238 0.0501

Report data Creative Commons License
This HTML file Creative Commons License