GENERAL INFO

Title: 000234062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138277
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: -901.016141373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7784 -1.1986 -0.7833 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3114 -116.8031 -129.4067 1.0677 2.8142 3.5013

JOB |

Energies

Energy Value Units
SCF Done: -901.016125745 Eh
Zero-point correction 0.391420 Eh
Thermal correction to Energy 0.413744 Eh
Thermal correction to Enthalpy 0.414689 Eh
Thermal correction to Gibbs Free Energy 0.335263 Eh
Sum of electronic and zero-point Energies -900.624706 Eh
Sum of electronic and thermal Energies -900.602381 Eh
Sum of electronic and thermal Enthalpies -900.601437 Eh
Sum of electronic and thermal Free Energies -900.680863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7362 1.4624 0.3795 3.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0280 -116.5505 -130.1838 -4.5592 -1.1187 -0.3309

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