GENERAL INFO

Title: 000250242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5
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: -931.686828922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6008 0.1784 0.7130 2.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6531 -136.0170 -115.3890 0.8176 1.5426 8.3279

JOB |

Energies

Energy Value Units
SCF Done: -931.686831623 Eh
Zero-point correction 0.328620 Eh
Thermal correction to Energy 0.349299 Eh
Thermal correction to Enthalpy 0.350243 Eh
Thermal correction to Gibbs Free Energy 0.275939 Eh
Sum of electronic and zero-point Energies -931.358212 Eh
Sum of electronic and thermal Energies -931.337533 Eh
Sum of electronic and thermal Enthalpies -931.336589 Eh
Sum of electronic and thermal Free Energies -931.410893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6388 0.5840 0.0272 2.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6954 -112.0791 -138.9495 2.5607 0.0597 -0.1327

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