GENERAL INFO

Title: 000271702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O
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: -745.264544302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3070 -4.6144 3.7854 6.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2247 -111.4198 -104.1186 0.6375 8.4694 12.7991

JOB |

Energies

Energy Value Units
SCF Done: -745.264472103 Eh
Zero-point correction 0.300937 Eh
Thermal correction to Energy 0.319329 Eh
Thermal correction to Enthalpy 0.320273 Eh
Thermal correction to Gibbs Free Energy 0.250287 Eh
Sum of electronic and zero-point Energies -744.963535 Eh
Sum of electronic and thermal Energies -744.945143 Eh
Sum of electronic and thermal Enthalpies -744.944199 Eh
Sum of electronic and thermal Free Energies -745.014185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3314 5.1630 -3.5373 6.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8534 -112.8692 -102.4444 4.2413 -10.1057 10.6726

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