GENERAL INFO

Title: 000224866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClN4
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: -1340.59183280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6953 0.1831 3.9880 6.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9112 -141.3159 -140.4816 1.1301 -1.2253 -0.5515

JOB |

Energies

Energy Value Units
SCF Done: -1340.59168187 Eh
Zero-point correction 0.393552 Eh
Thermal correction to Energy 0.417211 Eh
Thermal correction to Enthalpy 0.418155 Eh
Thermal correction to Gibbs Free Energy 0.335316 Eh
Sum of electronic and zero-point Energies -1340.198130 Eh
Sum of electronic and thermal Energies -1340.174471 Eh
Sum of electronic and thermal Enthalpies -1340.173527 Eh
Sum of electronic and thermal Free Energies -1340.256366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6150 -0.4263 -4.0631 6.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4474 -141.3070 -140.9499 0.6972 1.3063 -1.3959

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