GENERAL INFO

Title: 000159977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 1
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: -968.745793132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9698 7.2412 0.8405 7.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7578 -129.8177 -131.5615 2.5193 2.6870 3.0542

JOB |

Energies

Energy Value Units
SCF Done: -968.745666966 Eh
Zero-point correction 0.331040 Eh
Thermal correction to Energy 0.350309 Eh
Thermal correction to Enthalpy 0.351253 Eh
Thermal correction to Gibbs Free Energy 0.280352 Eh
Sum of electronic and zero-point Energies -968.414627 Eh
Sum of electronic and thermal Energies -968.395358 Eh
Sum of electronic and thermal Enthalpies -968.394414 Eh
Sum of electronic and thermal Free Energies -968.465315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9526 7.2681 0.5928 7.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2267 -129.6744 -132.6919 -4.5768 2.2770 -3.1598

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