GENERAL INFO

Title: 000217147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O4
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: -1084.87151138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7347 -1.3079 -3.4289 5.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6132 -146.1477 -135.3413 -2.9687 8.9418 0.4186

JOB |

Energies

Energy Value Units
SCF Done: -1084.87152502 Eh
Zero-point correction 0.336588 Eh
Thermal correction to Energy 0.355911 Eh
Thermal correction to Enthalpy 0.356855 Eh
Thermal correction to Gibbs Free Energy 0.286805 Eh
Sum of electronic and zero-point Energies -1084.534937 Eh
Sum of electronic and thermal Energies -1084.515614 Eh
Sum of electronic and thermal Enthalpies -1084.514670 Eh
Sum of electronic and thermal Free Energies -1084.584720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6668 -1.1472 3.5766 5.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7407 -145.8829 -135.0322 4.9013 9.4718 0.1058

Report data Creative Commons License
This HTML file Creative Commons License