GENERAL INFO

Title: 000260053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N4O
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: -1910.76236597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 -2.8848 1.7758 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2281 -178.5011 -162.5312 -2.8153 -7.2263 -1.2867

JOB |

Energies

Energy Value Units
SCF Done: -1910.76236955 Eh
Zero-point correction 0.351061 Eh
Thermal correction to Energy 0.376042 Eh
Thermal correction to Enthalpy 0.376986 Eh
Thermal correction to Gibbs Free Energy 0.290743 Eh
Sum of electronic and zero-point Energies -1910.411308 Eh
Sum of electronic and thermal Energies -1910.386328 Eh
Sum of electronic and thermal Enthalpies -1910.385383 Eh
Sum of electronic and thermal Free Energies -1910.471627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7741 -2.8492 1.8417 3.4797

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3461 -178.2669 -162.6093 -0.8558 -8.5497 -1.0168

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