GENERAL INFO

Title: 000055115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34402
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: -2833.47262321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9374 1.6544 0.0002 3.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1345 -140.3097 -138.1311 4.0506 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2833.47262986 Eh
Zero-point correction 0.112777 Eh
Thermal correction to Energy 0.128272 Eh
Thermal correction to Enthalpy 0.129217 Eh
Thermal correction to Gibbs Free Energy 0.068266 Eh
Sum of electronic and zero-point Energies -2833.359853 Eh
Sum of electronic and thermal Energies -2833.344357 Eh
Sum of electronic and thermal Enthalpies -2833.343413 Eh
Sum of electronic and thermal Free Energies -2833.404364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8757 1.7599 0.0002 3.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5287 -139.7448 -138.1307 5.2037 0.0003 0.0001

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