GENERAL INFO

Title: 000088495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 1 N 5 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: -1998.38540020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3892 0.5020 0.1516 10.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.3381 -226.9652 -201.2885 -27.5952 12.0512 -5.6476

JOB |

Energies

Energy Value Units
SCF Done: -1998.38527622 Eh
Zero-point correction 0.425828 Eh
Thermal correction to Energy 0.458703 Eh
Thermal correction to Enthalpy 0.459647 Eh
Thermal correction to Gibbs Free Energy 0.352614 Eh
Sum of electronic and zero-point Energies -1997.959448 Eh
Sum of electronic and thermal Energies -1997.926574 Eh
Sum of electronic and thermal Enthalpies -1997.925629 Eh
Sum of electronic and thermal Free Energies -1998.032662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3805 -0.6741 -0.1623 10.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6635 -227.5982 -200.5675 22.3761 -19.7233 0.2724

Report data Creative Commons License
This HTML file Creative Commons License