GENERAL INFO

Title: 000051457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 2
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: -2908.58312275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1481 3.4039 0.0001 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0393 -137.8116 -143.4897 6.3038 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2908.58314570 Eh
Zero-point correction 0.115493 Eh
Thermal correction to Energy 0.132202 Eh
Thermal correction to Enthalpy 0.133146 Eh
Thermal correction to Gibbs Free Energy 0.069061 Eh
Sum of electronic and zero-point Energies -2908.467653 Eh
Sum of electronic and thermal Energies -2908.450944 Eh
Sum of electronic and thermal Enthalpies -2908.450000 Eh
Sum of electronic and thermal Free Energies -2908.514085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9903 -3.4534 -0.0001 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2726 -134.9046 -143.4893 -6.7048 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License