GENERAL INFO

Title: 000055130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 1
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: -2833.47291179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 1.7174 0.0000 1.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1578 -135.2372 -138.1208 9.2543 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2833.47291773 Eh
Zero-point correction 0.112803 Eh
Thermal correction to Energy 0.128308 Eh
Thermal correction to Enthalpy 0.129252 Eh
Thermal correction to Gibbs Free Energy 0.068280 Eh
Sum of electronic and zero-point Energies -2833.360114 Eh
Sum of electronic and thermal Energies -2833.344610 Eh
Sum of electronic and thermal Enthalpies -2833.343666 Eh
Sum of electronic and thermal Free Energies -2833.404638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 -1.6398 0.0000 1.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9938 -133.2345 -138.1215 8.6292 -0.0002 0.0000

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