GENERAL INFO

Title: 000121638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 14 Cl 4 N 2 O 6
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: -3474.18564977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0475 0.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4970 -272.5899 -261.2157 -25.4991 0.0036 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -3474.18563684 Eh
Zero-point correction 0.355987 Eh
Thermal correction to Energy 0.389403 Eh
Thermal correction to Enthalpy 0.390348 Eh
Thermal correction to Gibbs Free Energy 0.286746 Eh
Sum of electronic and zero-point Energies -3473.829650 Eh
Sum of electronic and thermal Energies -3473.796233 Eh
Sum of electronic and thermal Enthalpies -3473.795289 Eh
Sum of electronic and thermal Free Energies -3473.898891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0475 0.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3630 -273.7258 -261.2191 24.6330 -0.0036 -0.0017

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