GENERAL INFO

Title: 000228940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141959
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: -1910.78235445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3103 5.4973 -1.2492 7.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7948 -172.2658 -165.2756 -20.4036 3.7319 0.5679

JOB |

Energies

Energy Value Units
SCF Done: -1910.78236160 Eh
Zero-point correction 0.352147 Eh
Thermal correction to Energy 0.377011 Eh
Thermal correction to Enthalpy 0.377955 Eh
Thermal correction to Gibbs Free Energy 0.292559 Eh
Sum of electronic and zero-point Energies -1910.430214 Eh
Sum of electronic and thermal Energies -1910.405351 Eh
Sum of electronic and thermal Enthalpies -1910.404407 Eh
Sum of electronic and thermal Free Energies -1910.489803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3439 -5.4581 1.3046 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8075 -172.1841 -165.3995 24.3780 -4.4928 0.9222

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