GENERAL INFO

Title: 000091686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 Cl 2 N 1 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: -2277.12543336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2192 1.5742 -3.5937 6.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3337 -206.0360 -207.5155 -2.0638 -16.1377 10.5117

JOB |

Energies

Energy Value Units
SCF Done: -2277.12550539 Eh
Zero-point correction 0.400742 Eh
Thermal correction to Energy 0.431817 Eh
Thermal correction to Enthalpy 0.432762 Eh
Thermal correction to Gibbs Free Energy 0.333238 Eh
Sum of electronic and zero-point Energies -2276.724763 Eh
Sum of electronic and thermal Energies -2276.693688 Eh
Sum of electronic and thermal Enthalpies -2276.692744 Eh
Sum of electronic and thermal Free Energies -2276.792268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8660 2.5872 3.5035 6.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8732 -206.8442 -206.0419 2.7143 -12.5159 -13.6180

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