GENERAL INFO

Title: 000242104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24Cl2N4O
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: -2065.37878876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2078 -3.2756 1.7960 4.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8530 -161.8505 -194.8525 -13.8551 4.7786 -10.3118

JOB |

Energies

Energy Value Units
SCF Done: -2065.37876860 Eh
Zero-point correction 0.418758 Eh
Thermal correction to Energy 0.447111 Eh
Thermal correction to Enthalpy 0.448055 Eh
Thermal correction to Gibbs Free Energy 0.355940 Eh
Sum of electronic and zero-point Energies -2064.960011 Eh
Sum of electronic and thermal Energies -2064.931658 Eh
Sum of electronic and thermal Enthalpies -2064.930714 Eh
Sum of electronic and thermal Free Energies -2065.022828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2762 3.1683 -1.9009 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7099 -163.4209 -193.6946 15.9049 -7.5923 -11.4421

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