GENERAL INFO

Title: 000227697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5
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: -893.666600815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 -1.8852 -0.4555 2.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9967 -124.2730 -119.6160 -4.3973 -6.1846 1.6569

JOB |

Energies

Energy Value Units
SCF Done: -893.666614128 Eh
Zero-point correction 0.326309 Eh
Thermal correction to Energy 0.345060 Eh
Thermal correction to Enthalpy 0.346004 Eh
Thermal correction to Gibbs Free Energy 0.276967 Eh
Sum of electronic and zero-point Energies -893.340305 Eh
Sum of electronic and thermal Energies -893.321555 Eh
Sum of electronic and thermal Enthalpies -893.320610 Eh
Sum of electronic and thermal Free Energies -893.389647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1616 1.8224 0.4820 2.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9130 -124.5814 -120.0906 3.5784 5.5814 1.0275

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