GENERAL INFO

Title: 000094127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 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: -2679.17996809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0164 2.5576 2.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0658 -158.8493 -139.6635 -0.0082 -0.0004 -0.1553

JOB |

Energies

Energy Value Units
SCF Done: -2679.17996815 Eh
Zero-point correction 0.207329 Eh
Thermal correction to Energy 0.228667 Eh
Thermal correction to Enthalpy 0.229611 Eh
Thermal correction to Gibbs Free Energy 0.153638 Eh
Sum of electronic and zero-point Energies -2678.972639 Eh
Sum of electronic and thermal Energies -2678.951301 Eh
Sum of electronic and thermal Enthalpies -2678.950357 Eh
Sum of electronic and thermal Free Energies -2679.026330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0125 2.5577 2.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0658 -158.8497 -138.9022 -0.0081 -0.0002 -0.1323

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