GENERAL INFO

Title: 000004996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3004
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: -895.540638077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3329 -2.3819 -1.5828 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4516 -113.3280 -116.0620 37.0037 27.0992 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -895.540647910 Eh
Zero-point correction 0.309732 Eh
Thermal correction to Energy 0.329913 Eh
Thermal correction to Enthalpy 0.330857 Eh
Thermal correction to Gibbs Free Energy 0.255821 Eh
Sum of electronic and zero-point Energies -895.230916 Eh
Sum of electronic and thermal Energies -895.210735 Eh
Sum of electronic and thermal Enthalpies -895.209791 Eh
Sum of electronic and thermal Free Energies -895.284827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3215 2.8573 0.1486 2.8792

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6139 -114.0463 -115.0828 46.4819 0.0348 1.5261

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