GENERAL INFO

Title: 000250445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O
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: -746.481902898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8942 -4.1798 -0.3335 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2401 -102.6476 -106.3507 1.7908 0.9193 -1.9197

JOB |

Energies

Energy Value Units
SCF Done: -746.481938291 Eh
Zero-point correction 0.325215 Eh
Thermal correction to Energy 0.343369 Eh
Thermal correction to Enthalpy 0.344313 Eh
Thermal correction to Gibbs Free Energy 0.277464 Eh
Sum of electronic and zero-point Energies -746.156723 Eh
Sum of electronic and thermal Energies -746.138569 Eh
Sum of electronic and thermal Enthalpies -746.137625 Eh
Sum of electronic and thermal Free Energies -746.204474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6824 4.4262 0.1413 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6779 -103.2412 -106.1518 -2.4066 -0.6789 -2.1470

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