GENERAL INFO

Title: 000049888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32094
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: -2833.47136018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2285 1.7521 0.0000 2.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7659 -137.1306 -138.1112 -1.1717 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2833.47136050 Eh
Zero-point correction 0.112619 Eh
Thermal correction to Energy 0.128144 Eh
Thermal correction to Enthalpy 0.129088 Eh
Thermal correction to Gibbs Free Energy 0.067961 Eh
Sum of electronic and zero-point Energies -2833.358742 Eh
Sum of electronic and thermal Energies -2833.343217 Eh
Sum of electronic and thermal Enthalpies -2833.342273 Eh
Sum of electronic and thermal Free Energies -2833.403400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2398 -1.7441 0.0000 2.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2545 -136.8518 -138.1112 0.6707 -0.0001 0.0000

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