GENERAL INFO

Title: 000240735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5
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: -779.508439861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7473 -2.2025 0.0011 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6853 -109.7262 -108.9007 -10.8846 -0.0230 0.0237

JOB |

Energies

Energy Value Units
SCF Done: -779.508449249 Eh
Zero-point correction 0.312088 Eh
Thermal correction to Energy 0.327747 Eh
Thermal correction to Enthalpy 0.328691 Eh
Thermal correction to Gibbs Free Energy 0.268149 Eh
Sum of electronic and zero-point Energies -779.196361 Eh
Sum of electronic and thermal Energies -779.180702 Eh
Sum of electronic and thermal Enthalpies -779.179758 Eh
Sum of electronic and thermal Free Energies -779.240300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7780 -2.1778 -0.0006 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3040 -110.2018 -108.9005 -10.5072 -0.0319 0.0226

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