GENERAL INFO

Title: 000225265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24ClN5
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: -1242.49727953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2972 -4.4905 0.0168 5.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8103 -124.9591 -123.9132 27.6437 -0.1173 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -1242.49728766 Eh
Zero-point correction 0.366036 Eh
Thermal correction to Energy 0.388152 Eh
Thermal correction to Enthalpy 0.389096 Eh
Thermal correction to Gibbs Free Energy 0.310731 Eh
Sum of electronic and zero-point Energies -1242.131251 Eh
Sum of electronic and thermal Energies -1242.109136 Eh
Sum of electronic and thermal Enthalpies -1242.108191 Eh
Sum of electronic and thermal Free Energies -1242.186557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4324 -4.4190 0.0006 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2914 -121.8867 -123.9135 -27.0380 -0.0139 0.0063

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