GENERAL INFO

Title: 000263057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18Cl4O4
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: -2760.11434526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.7473 0.0025 4.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7235 -179.8206 -168.2889 -0.0045 0.0127 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -2760.11434553 Eh
Zero-point correction 0.308132 Eh
Thermal correction to Energy 0.335249 Eh
Thermal correction to Enthalpy 0.336193 Eh
Thermal correction to Gibbs Free Energy 0.244415 Eh
Sum of electronic and zero-point Energies -2759.806213 Eh
Sum of electronic and thermal Energies -2759.779097 Eh
Sum of electronic and thermal Enthalpies -2759.778153 Eh
Sum of electronic and thermal Free Energies -2759.869930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0668 4.7468 4.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7235 -168.2912 -179.3198 0.0034 0.0002 0.1574

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