GENERAL INFO

Title: 000189369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24ClN5
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: -1432.77650573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4267 -5.1505 -0.9839 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2571 -164.5083 -143.9057 7.9747 -3.8330 -2.0090

JOB |

Energies

Energy Value Units
SCF Done: -1432.77657345 Eh
Zero-point correction 0.397557 Eh
Thermal correction to Energy 0.420238 Eh
Thermal correction to Enthalpy 0.421183 Eh
Thermal correction to Gibbs Free Energy 0.343990 Eh
Sum of electronic and zero-point Energies -1432.379016 Eh
Sum of electronic and thermal Energies -1432.356335 Eh
Sum of electronic and thermal Enthalpies -1432.355391 Eh
Sum of electronic and thermal Free Energies -1432.432584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0110 -4.9645 1.4164 5.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7502 -159.4372 -144.1938 -10.9553 -3.1155 4.0702

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