GENERAL INFO

Title: 000122297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 17 Cl 1 O 7
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: -1947.58560261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0485 -1.5796 -5.0395 5.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1223 -190.8899 -210.0272 5.7787 -3.8289 -7.7060

JOB |

Energies

Energy Value Units
SCF Done: -1947.58560142 Eh
Zero-point correction 0.357864 Eh
Thermal correction to Energy 0.387323 Eh
Thermal correction to Enthalpy 0.388267 Eh
Thermal correction to Gibbs Free Energy 0.292571 Eh
Sum of electronic and zero-point Energies -1947.227737 Eh
Sum of electronic and thermal Energies -1947.198278 Eh
Sum of electronic and thermal Enthalpies -1947.197334 Eh
Sum of electronic and thermal Free Energies -1947.293030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 1.3711 -5.0797 5.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8769 -184.1239 -211.4254 12.0871 1.2607 7.0415

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