GENERAL INFO

Title: 000250446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25N3O
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: -824.980928471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3904 -4.5762 1.7354 4.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2387 -102.4182 -121.1489 2.8790 -1.5812 -0.5191

JOB |

Energies

Energy Value Units
SCF Done: -824.980961875 Eh
Zero-point correction 0.380230 Eh
Thermal correction to Energy 0.401508 Eh
Thermal correction to Enthalpy 0.402452 Eh
Thermal correction to Gibbs Free Energy 0.327782 Eh
Sum of electronic and zero-point Energies -824.600732 Eh
Sum of electronic and thermal Energies -824.579454 Eh
Sum of electronic and thermal Enthalpies -824.578510 Eh
Sum of electronic and thermal Free Energies -824.653180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1188 -4.5867 1.7473 4.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5180 -103.1064 -121.8222 3.8789 -0.9084 0.4857

Report data Creative Commons License
This HTML file Creative Commons License