GENERAL INFO

Title: 000252534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159153
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: -2939.61111591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7955 -2.6313 -1.2968 3.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9957 -242.3046 -260.4587 31.8026 21.8397 -10.1484

JOB |

Energies

Energy Value Units
SCF Done: -2939.61115637 Eh
Zero-point correction 0.445977 Eh
Thermal correction to Energy 0.480800 Eh
Thermal correction to Enthalpy 0.481744 Eh
Thermal correction to Gibbs Free Energy 0.371723 Eh
Sum of electronic and zero-point Energies -2939.165180 Eh
Sum of electronic and thermal Energies -2939.130357 Eh
Sum of electronic and thermal Enthalpies -2939.129412 Eh
Sum of electronic and thermal Free Energies -2939.239434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5912 -2.9250 0.5740 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1620 -214.1653 -243.4574 34.3937 -1.6174 3.5772

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