GENERAL INFO

Title: 000055099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 7
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: -3373.79953434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6382 1.2244 0.0052 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9712 -112.5825 -111.9065 -3.3290 -0.0174 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -3373.79956159 Eh
Zero-point correction 0.062421 Eh
Thermal correction to Energy 0.075962 Eh
Thermal correction to Enthalpy 0.076906 Eh
Thermal correction to Gibbs Free Energy 0.020778 Eh
Sum of electronic and zero-point Energies -3373.737141 Eh
Sum of electronic and thermal Energies -3373.723600 Eh
Sum of electronic and thermal Enthalpies -3373.722656 Eh
Sum of electronic and thermal Free Energies -3373.778783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4538 -0.0497 1.4372 2.0449

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5816 -111.9080 -111.4137 -0.1351 3.8350 0.0135

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