GENERAL INFO

Title: 000206821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23N3O
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: -899.886964848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 5.0428 -0.5142 5.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8869 -118.8095 -128.3165 -0.4833 3.1263 5.1425

JOB |

Energies

Energy Value Units
SCF Done: -899.886956690 Eh
Zero-point correction 0.372848 Eh
Thermal correction to Energy 0.392801 Eh
Thermal correction to Enthalpy 0.393745 Eh
Thermal correction to Gibbs Free Energy 0.322675 Eh
Sum of electronic and zero-point Energies -899.514109 Eh
Sum of electronic and thermal Energies -899.494156 Eh
Sum of electronic and thermal Enthalpies -899.493211 Eh
Sum of electronic and thermal Free Energies -899.564282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0864 -4.8696 -1.4070 5.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7763 -117.2460 -130.2338 1.6038 -2.3423 -3.6114

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