GENERAL INFO

Title: 000146405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 2
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: -976.216741776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1717 6.7948 0.9792 8.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9639 -129.0119 -133.6606 26.0856 -3.2193 4.2202

JOB |

Energies

Energy Value Units
SCF Done: -976.216726561 Eh
Zero-point correction 0.396359 Eh
Thermal correction to Energy 0.418469 Eh
Thermal correction to Enthalpy 0.419413 Eh
Thermal correction to Gibbs Free Energy 0.342902 Eh
Sum of electronic and zero-point Energies -975.820368 Eh
Sum of electronic and thermal Energies -975.798258 Eh
Sum of electronic and thermal Enthalpies -975.797314 Eh
Sum of electronic and thermal Free Energies -975.873824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4328 6.6352 0.5745 8.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4291 -124.9549 -135.0579 -25.0783 -9.1739 -1.9789

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