GENERAL INFO

Title: 000183617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 Cl 1 N 2 O 3
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: -1758.66364259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3114 1.3649 -0.5623 3.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0021 -203.5032 -183.3376 17.3688 -18.3100 15.5953

JOB |

Energies

Energy Value Units
SCF Done: -1758.66364216 Eh
Zero-point correction 0.396665 Eh
Thermal correction to Energy 0.424925 Eh
Thermal correction to Enthalpy 0.425869 Eh
Thermal correction to Gibbs Free Energy 0.331353 Eh
Sum of electronic and zero-point Energies -1758.266978 Eh
Sum of electronic and thermal Energies -1758.238717 Eh
Sum of electronic and thermal Enthalpies -1758.237773 Eh
Sum of electronic and thermal Free Energies -1758.332289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4893 0.2662 0.9474 3.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5698 -190.9460 -188.3444 -19.7722 -22.9694 -11.5208

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