GENERAL INFO

Title: 000268583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25Cl2N3O4
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: -2350.95631272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2459 -4.2065 0.7601 8.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.2370 -209.1244 -213.1610 -3.4439 7.8227 6.2401

JOB |

Energies

Energy Value Units
SCF Done: -2350.95624757 Eh
Zero-point correction 0.456761 Eh
Thermal correction to Energy 0.488808 Eh
Thermal correction to Enthalpy 0.489752 Eh
Thermal correction to Gibbs Free Energy 0.386511 Eh
Sum of electronic and zero-point Energies -2350.499486 Eh
Sum of electronic and thermal Energies -2350.467440 Eh
Sum of electronic and thermal Enthalpies -2350.466496 Eh
Sum of electronic and thermal Free Energies -2350.569736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1229 4.4145 0.7297 8.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1806 -211.2123 -209.8328 3.6642 -4.4428 5.7803

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