GENERAL INFO

Title: 000245089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148717
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: -901.086830811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5689 -1.9541 0.1266 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7226 -115.3319 -127.0894 -8.3779 -2.6111 7.0326

JOB |

Energies

Energy Value Units
SCF Done: -901.086904790 Eh
Zero-point correction 0.391440 Eh
Thermal correction to Energy 0.413558 Eh
Thermal correction to Enthalpy 0.414502 Eh
Thermal correction to Gibbs Free Energy 0.338261 Eh
Sum of electronic and zero-point Energies -900.695464 Eh
Sum of electronic and thermal Energies -900.673347 Eh
Sum of electronic and thermal Enthalpies -900.672403 Eh
Sum of electronic and thermal Free Energies -900.748644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5262 -1.9415 -0.5304 3.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1861 -112.9868 -129.3682 7.9624 -1.1279 -4.3678

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