GENERAL INFO

Title: 000134622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 Cl 1 N 4
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: -1260.94661036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6736 0.3706 -0.7044 1.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4846 -123.6729 -120.9559 3.5563 -2.2367 -2.5344

JOB |

Energies

Energy Value Units
SCF Done: -1260.94660278 Eh
Zero-point correction 0.317384 Eh
Thermal correction to Energy 0.337700 Eh
Thermal correction to Enthalpy 0.338644 Eh
Thermal correction to Gibbs Free Energy 0.266066 Eh
Sum of electronic and zero-point Energies -1260.629219 Eh
Sum of electronic and thermal Energies -1260.608903 Eh
Sum of electronic and thermal Enthalpies -1260.607959 Eh
Sum of electronic and thermal Free Energies -1260.680537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 -1.3323 -0.6435 1.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2449 -119.7000 -121.3119 1.6000 0.3854 3.3141

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