GENERAL INFO

Title: 000042138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32018
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: -2833.47502596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2961 -1.5624 0.0000 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1266 -131.9475 -138.1590 0.2723 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2833.47502486 Eh
Zero-point correction 0.112638 Eh
Thermal correction to Energy 0.128063 Eh
Thermal correction to Enthalpy 0.129007 Eh
Thermal correction to Gibbs Free Energy 0.068222 Eh
Sum of electronic and zero-point Energies -2833.362387 Eh
Sum of electronic and thermal Energies -2833.346962 Eh
Sum of electronic and thermal Enthalpies -2833.346017 Eh
Sum of electronic and thermal Free Energies -2833.406802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2860 -1.5643 0.0000 1.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1646 -131.1176 -138.1589 -0.1341 0.0001 0.0000

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