GENERAL INFO

Title: 000245071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148751
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: -1340.55368774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4813 1.7015 3.1799 5.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0697 -151.9802 -139.7011 -6.0888 0.1442 -4.2334

JOB |

Energies

Energy Value Units
SCF Done: -1340.55357869 Eh
Zero-point correction 0.392463 Eh
Thermal correction to Energy 0.416271 Eh
Thermal correction to Enthalpy 0.417215 Eh
Thermal correction to Gibbs Free Energy 0.333614 Eh
Sum of electronic and zero-point Energies -1340.161115 Eh
Sum of electronic and thermal Energies -1340.137308 Eh
Sum of electronic and thermal Enthalpies -1340.136364 Eh
Sum of electronic and thermal Free Energies -1340.219964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0880 -2.3726 -3.1558 5.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7351 -154.8077 -139.3758 4.3953 -1.1517 -3.9499

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