GENERAL INFO

Title: 000206378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O2
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: -860.892042487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6350 3.6194 -0.5918 5.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3239 -110.5688 -113.3430 -0.2555 -5.5484 -2.3027

JOB |

Energies

Energy Value Units
SCF Done: -860.892044889 Eh
Zero-point correction 0.357952 Eh
Thermal correction to Energy 0.378274 Eh
Thermal correction to Enthalpy 0.379218 Eh
Thermal correction to Gibbs Free Energy 0.307210 Eh
Sum of electronic and zero-point Energies -860.534093 Eh
Sum of electronic and thermal Energies -860.513771 Eh
Sum of electronic and thermal Enthalpies -860.512827 Eh
Sum of electronic and thermal Free Energies -860.584835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5353 3.7625 0.0466 5.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1150 -109.9213 -114.3991 2.0594 -5.5697 -1.7583

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