GENERAL INFO

Title: 000233684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O
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: -902.214710716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7756 1.7435 -0.7850 2.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1243 -126.7883 -122.6456 10.9221 -2.4640 -4.1904

JOB |

Energies

Energy Value Units
SCF Done: -902.214634139 Eh
Zero-point correction 0.418928 Eh
Thermal correction to Energy 0.438052 Eh
Thermal correction to Enthalpy 0.438996 Eh
Thermal correction to Gibbs Free Energy 0.368634 Eh
Sum of electronic and zero-point Energies -901.795707 Eh
Sum of electronic and thermal Energies -901.776582 Eh
Sum of electronic and thermal Enthalpies -901.775638 Eh
Sum of electronic and thermal Free Energies -901.846001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7557 -1.9079 0.2125 2.0631

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5271 -121.7980 -127.6191 9.7878 -4.0039 3.9858

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