GENERAL INFO

Title: 000268776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164279
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: -2350.96401517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 0.0595 -0.2228 2.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1117 -206.3364 -216.3953 -0.6867 1.9137 10.3531

JOB |

Energies

Energy Value Units
SCF Done: -2350.96392554 Eh
Zero-point correction 0.455508 Eh
Thermal correction to Energy 0.487415 Eh
Thermal correction to Enthalpy 0.488360 Eh
Thermal correction to Gibbs Free Energy 0.385992 Eh
Sum of electronic and zero-point Energies -2350.508417 Eh
Sum of electronic and thermal Energies -2350.476510 Eh
Sum of electronic and thermal Enthalpies -2350.475566 Eh
Sum of electronic and thermal Free Energies -2350.577934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1494 0.1885 0.1088 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6416 -221.5581 -201.2053 1.8085 0.9188 -5.4021

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