GENERAL INFO

Title: 000243795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N3O2
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: -821.526738643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3135 1.9801 2.6409 7.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4414 -111.4482 -108.9754 -5.6701 -16.0713 -4.5521

JOB |

Energies

Energy Value Units
SCF Done: -821.526789754 Eh
Zero-point correction 0.329127 Eh
Thermal correction to Energy 0.347723 Eh
Thermal correction to Enthalpy 0.348667 Eh
Thermal correction to Gibbs Free Energy 0.281054 Eh
Sum of electronic and zero-point Energies -821.197662 Eh
Sum of electronic and thermal Energies -821.179067 Eh
Sum of electronic and thermal Enthalpies -821.178123 Eh
Sum of electronic and thermal Free Energies -821.245736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9579 1.2736 -0.8471 7.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2564 -102.3087 -109.6551 -11.4134 3.4609 1.8094

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