GENERAL INFO

Title: 000160567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 4 Cl 6 O 4
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: -3595.56146040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0004 0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9102 -168.3367 -188.0621 0.0000 1.5910 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -3595.56146935 Eh
Zero-point correction 0.144608 Eh
Thermal correction to Energy 0.167171 Eh
Thermal correction to Enthalpy 0.168115 Eh
Thermal correction to Gibbs Free Energy 0.085517 Eh
Sum of electronic and zero-point Energies -3595.416862 Eh
Sum of electronic and thermal Energies -3595.394299 Eh
Sum of electronic and thermal Enthalpies -3595.393354 Eh
Sum of electronic and thermal Free Energies -3595.475953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0004 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9422 -168.3363 -188.0287 -0.0003 -1.8901 -0.0018

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