GENERAL INFO

Title: 000128571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 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: -1906.84594859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0927 0.7599 -1.8264 4.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4442 -202.7144 -188.0740 9.0740 -18.0605 3.0260

JOB |

Energies

Energy Value Units
SCF Done: -1906.84588609 Eh
Zero-point correction 0.374972 Eh
Thermal correction to Energy 0.404586 Eh
Thermal correction to Enthalpy 0.405530 Eh
Thermal correction to Gibbs Free Energy 0.310761 Eh
Sum of electronic and zero-point Energies -1906.470914 Eh
Sum of electronic and thermal Energies -1906.441300 Eh
Sum of electronic and thermal Enthalpies -1906.440356 Eh
Sum of electronic and thermal Free Energies -1906.535125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0823 1.3149 1.5082 4.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7731 -203.7952 -187.4985 -14.1131 -13.4188 4.3513

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