GENERAL INFO

Title: 000055268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 Cl 1 N 3 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: -1888.00620123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8463 0.2231 7.4264 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4260 -200.8776 -194.4736 -10.8705 2.8188 2.4967

JOB |

Energies

Energy Value Units
SCF Done: -1888.00616854 Eh
Zero-point correction 0.396380 Eh
Thermal correction to Energy 0.426219 Eh
Thermal correction to Enthalpy 0.427163 Eh
Thermal correction to Gibbs Free Energy 0.330858 Eh
Sum of electronic and zero-point Energies -1887.609789 Eh
Sum of electronic and thermal Energies -1887.579949 Eh
Sum of electronic and thermal Enthalpies -1887.579005 Eh
Sum of electronic and thermal Free Energies -1887.675310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7463 7.3827 1.2054 8.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5815 -191.4026 -202.5634 1.3609 10.2158 -1.2509

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