GENERAL INFO

Title: 000218186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3
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: -894.393816728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9978 -0.0791 -0.1170 2.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4539 -102.6861 -113.8889 -7.1126 -2.3783 2.8003

JOB |

Energies

Energy Value Units
SCF Done: -894.393797938 Eh
Zero-point correction 0.288018 Eh
Thermal correction to Energy 0.306432 Eh
Thermal correction to Enthalpy 0.307376 Eh
Thermal correction to Gibbs Free Energy 0.240783 Eh
Sum of electronic and zero-point Energies -894.105780 Eh
Sum of electronic and thermal Energies -894.087366 Eh
Sum of electronic and thermal Enthalpies -894.086421 Eh
Sum of electronic and thermal Free Energies -894.153014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9639 -0.3914 0.0088 2.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3104 -99.4339 -114.5619 9.6560 -0.0309 -0.0391

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