GENERAL INFO

Title: 000261453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N3O2
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: -977.382041171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9284 -0.0382 -0.0822 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5582 -127.5590 -134.0337 -5.1579 -3.8208 0.3426

JOB |

Energies

Energy Value Units
SCF Done: -977.382058935 Eh
Zero-point correction 0.414970 Eh
Thermal correction to Energy 0.440011 Eh
Thermal correction to Enthalpy 0.440955 Eh
Thermal correction to Gibbs Free Energy 0.355530 Eh
Sum of electronic and zero-point Energies -976.967089 Eh
Sum of electronic and thermal Energies -976.942048 Eh
Sum of electronic and thermal Enthalpies -976.941104 Eh
Sum of electronic and thermal Free Energies -977.026529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9264 -0.0255 0.1069 0.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4367 -127.5474 -134.1380 5.3941 -2.9429 -0.6248

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