GENERAL INFO

Title: 000278760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26Cl2N4O2
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: -2255.88976194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3254 -3.6461 0.2404 3.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6029 -187.6346 -219.8332 -4.9248 15.6044 -11.5074

JOB |

Energies

Energy Value Units
SCF Done: -2255.88975826 Eh
Zero-point correction 0.462930 Eh
Thermal correction to Energy 0.494537 Eh
Thermal correction to Enthalpy 0.495481 Eh
Thermal correction to Gibbs Free Energy 0.393166 Eh
Sum of electronic and zero-point Energies -2255.426829 Eh
Sum of electronic and thermal Energies -2255.395222 Eh
Sum of electronic and thermal Enthalpies -2255.394277 Eh
Sum of electronic and thermal Free Energies -2255.496592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2127 3.6270 0.5109 3.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8468 -182.6621 -223.6362 5.9116 -13.3575 -4.3137

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