GENERAL INFO

Title: 000295845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22Cl2N2O8
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: -2633.10349270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6764 -2.4853 0.5474 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.0293 -242.5764 -252.2543 13.4153 9.8705 0.4963

JOB |

Energies

Energy Value Units
SCF Done: -2633.10340408 Eh
Zero-point correction 0.436791 Eh
Thermal correction to Energy 0.472497 Eh
Thermal correction to Enthalpy 0.473441 Eh
Thermal correction to Gibbs Free Energy 0.360927 Eh
Sum of electronic and zero-point Energies -2632.666613 Eh
Sum of electronic and thermal Energies -2632.630907 Eh
Sum of electronic and thermal Enthalpies -2632.629963 Eh
Sum of electronic and thermal Free Energies -2632.742477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3512 -0.1558 2.2537 2.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9717 -236.0040 -243.9430 5.4614 -0.8369 -9.1831

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