GENERAL INFO

Title: 000249766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H27N3O2
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: -825.210282543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9510 3.3217 -1.5686 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1079 -115.7223 -106.9159 -6.9105 -7.0553 -2.7888

JOB |

Energies

Energy Value Units
SCF Done: -825.210253371 Eh
Zero-point correction 0.394797 Eh
Thermal correction to Energy 0.416258 Eh
Thermal correction to Enthalpy 0.417202 Eh
Thermal correction to Gibbs Free Energy 0.344169 Eh
Sum of electronic and zero-point Energies -824.815456 Eh
Sum of electronic and thermal Energies -824.793996 Eh
Sum of electronic and thermal Enthalpies -824.793052 Eh
Sum of electronic and thermal Free Energies -824.866085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2969 -0.0369 3.9518 4.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7577 -112.3008 -111.7510 10.1355 2.5187 -3.6690

Report data Creative Commons License
This HTML file Creative Commons License