GENERAL INFO

Title: 000263612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22Cl2N2O7
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: -2557.97141282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2878 -0.0586 -3.4511 3.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4675 -227.1798 -235.4446 1.8882 -17.2738 4.6952

JOB |

Energies

Energy Value Units
SCF Done: -2557.97143468 Eh
Zero-point correction 0.434477 Eh
Thermal correction to Energy 0.468589 Eh
Thermal correction to Enthalpy 0.469534 Eh
Thermal correction to Gibbs Free Energy 0.361160 Eh
Sum of electronic and zero-point Energies -2557.536957 Eh
Sum of electronic and thermal Energies -2557.502845 Eh
Sum of electronic and thermal Enthalpies -2557.501901 Eh
Sum of electronic and thermal Free Energies -2557.610275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9818 -2.7043 1.5270 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4397 -229.4119 -225.9713 -9.5859 7.5834 -1.2043

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