GENERAL INFO

Title: 000265539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O3
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: -1009.74299830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7655 1.7094 -1.3993 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7327 -114.9383 -144.8144 -1.6881 -8.9701 5.0465

JOB |

Energies

Energy Value Units
SCF Done: -1009.74303590 Eh
Zero-point correction 0.327039 Eh
Thermal correction to Energy 0.348911 Eh
Thermal correction to Enthalpy 0.349855 Eh
Thermal correction to Gibbs Free Energy 0.271730 Eh
Sum of electronic and zero-point Energies -1009.415997 Eh
Sum of electronic and thermal Energies -1009.394125 Eh
Sum of electronic and thermal Enthalpies -1009.393181 Eh
Sum of electronic and thermal Free Energies -1009.471306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8707 -1.7739 -1.0697 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7290 -117.3777 -142.9224 -0.6858 8.2734 -9.6839

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