GENERAL INFO

Title: 000263540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O3
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: -895.573749933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 -1.2404 3.8598 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5915 -103.3152 -111.9440 -0.8278 14.4521 -1.9051

JOB |

Energies

Energy Value Units
SCF Done: -895.573828723 Eh
Zero-point correction 0.310118 Eh
Thermal correction to Energy 0.330213 Eh
Thermal correction to Enthalpy 0.331157 Eh
Thermal correction to Gibbs Free Energy 0.258568 Eh
Sum of electronic and zero-point Energies -895.263711 Eh
Sum of electronic and thermal Energies -895.243616 Eh
Sum of electronic and thermal Enthalpies -895.242671 Eh
Sum of electronic and thermal Free Energies -895.315261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 -1.7552 -3.6467 4.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8412 -102.9405 -112.8786 3.2898 13.4620 0.1151

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