GENERAL INFO

Title: 000040049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 3 O 3
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: -895.488827759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0612 -0.7418 -0.0398 4.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2776 -112.1196 -115.0999 -6.7567 1.0847 3.8221

JOB |

Energies

Energy Value Units
SCF Done: -895.488774840 Eh
Zero-point correction 0.311387 Eh
Thermal correction to Energy 0.328859 Eh
Thermal correction to Enthalpy 0.329803 Eh
Thermal correction to Gibbs Free Energy 0.264213 Eh
Sum of electronic and zero-point Energies -895.177388 Eh
Sum of electronic and thermal Energies -895.159916 Eh
Sum of electronic and thermal Enthalpies -895.158971 Eh
Sum of electronic and thermal Free Energies -895.224561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0601 -0.7394 -0.1166 4.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8629 -112.9519 -114.2535 -6.6416 0.3491 4.0509

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