GENERAL INFO

Title: 000224951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N3O
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: -901.054343034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8304 1.1159 0.4827 1.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4371 -124.9011 -126.3253 5.4535 -2.0809 -4.3129

JOB |

Energies

Energy Value Units
SCF Done: -901.054320320 Eh
Zero-point correction 0.391708 Eh
Thermal correction to Energy 0.413775 Eh
Thermal correction to Enthalpy 0.414720 Eh
Thermal correction to Gibbs Free Energy 0.337463 Eh
Sum of electronic and zero-point Energies -900.662612 Eh
Sum of electronic and thermal Energies -900.640545 Eh
Sum of electronic and thermal Enthalpies -900.639601 Eh
Sum of electronic and thermal Free Energies -900.716857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8816 0.4978 -1.0684 1.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6501 -120.2381 -129.9487 -6.5882 2.3086 -0.1791

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