GENERAL INFO

Title: 000094128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -2757.69489520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 2.5691 1.5101 2.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6498 -162.4988 -162.3753 0.0353 -0.0210 7.6248

JOB |

Energies

Energy Value Units
SCF Done: -2757.69496147 Eh
Zero-point correction 0.262882 Eh
Thermal correction to Energy 0.288855 Eh
Thermal correction to Enthalpy 0.289800 Eh
Thermal correction to Gibbs Free Energy 0.200044 Eh
Sum of electronic and zero-point Energies -2757.432079 Eh
Sum of electronic and thermal Energies -2757.406106 Eh
Sum of electronic and thermal Enthalpies -2757.405162 Eh
Sum of electronic and thermal Free Energies -2757.494917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -2.0944 2.1200 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6513 -165.3810 -158.7237 0.0275 0.0132 -6.9724

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