GENERAL INFO

Title: 000233504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22Cl2N4O2
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: -1987.16576016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4957 1.6806 2.7045 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5205 -169.7224 -156.2349 8.7475 14.6741 15.8297

JOB |

Energies

Energy Value Units
SCF Done: -1987.16574832 Eh
Zero-point correction 0.377645 Eh
Thermal correction to Energy 0.404396 Eh
Thermal correction to Enthalpy 0.405341 Eh
Thermal correction to Gibbs Free Energy 0.316459 Eh
Sum of electronic and zero-point Energies -1986.788104 Eh
Sum of electronic and thermal Energies -1986.761352 Eh
Sum of electronic and thermal Enthalpies -1986.760408 Eh
Sum of electronic and thermal Free Energies -1986.849290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5681 2.8279 1.3839 3.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3229 -151.6278 -173.3168 -16.4317 -7.8667 13.9704

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