GENERAL INFO

Title: 000001400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5
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: -893.687593707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6314 -0.3329 0.0009 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3215 -127.6325 -120.2408 -11.7451 0.0057 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -893.687619264 Eh
Zero-point correction 0.325135 Eh
Thermal correction to Energy 0.343341 Eh
Thermal correction to Enthalpy 0.344285 Eh
Thermal correction to Gibbs Free Energy 0.279381 Eh
Sum of electronic and zero-point Energies -893.362485 Eh
Sum of electronic and thermal Energies -893.344279 Eh
Sum of electronic and thermal Enthalpies -893.343334 Eh
Sum of electronic and thermal Free Energies -893.408238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6126 -0.4959 0.0003 3.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9434 -128.7096 -120.2416 10.9924 -0.0010 -0.0041

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