GENERAL INFO

Title: 000023000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -892.727448848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4513 3.1672 0.5409 3.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9406 -114.0570 -116.0942 3.3418 0.3244 3.9946

JOB |

Energies

Energy Value Units
SCF Done: -892.727457791 Eh
Zero-point correction 0.317867 Eh
Thermal correction to Energy 0.337920 Eh
Thermal correction to Enthalpy 0.338864 Eh
Thermal correction to Gibbs Free Energy 0.266526 Eh
Sum of electronic and zero-point Energies -892.409591 Eh
Sum of electronic and thermal Energies -892.389538 Eh
Sum of electronic and thermal Enthalpies -892.388594 Eh
Sum of electronic and thermal Free Energies -892.460931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6132 3.1264 -0.2287 3.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6549 -113.6064 -116.7933 -4.8349 -0.1349 -3.9774

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