GENERAL INFO

Title: 000252535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23Cl3N4O5
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: -2939.61734419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9334 -0.3412 -6.0306 6.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6226 -246.9511 -229.7265 18.3657 4.6953 3.8993

JOB |

Energies

Energy Value Units
SCF Done: -2939.61728325 Eh
Zero-point correction 0.446307 Eh
Thermal correction to Energy 0.480165 Eh
Thermal correction to Enthalpy 0.481109 Eh
Thermal correction to Gibbs Free Energy 0.375574 Eh
Sum of electronic and zero-point Energies -2939.170977 Eh
Sum of electronic and thermal Energies -2939.137119 Eh
Sum of electronic and thermal Enthalpies -2939.136174 Eh
Sum of electronic and thermal Free Energies -2939.241709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6858 -2.2448 5.7307 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.4122 -237.7036 -231.3594 3.5821 5.3642 -7.7702

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