GENERAL INFO

Title: 000063450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -973.755948907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5232 -0.3364 -0.3137 0.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7398 -139.3716 -134.5123 2.1766 1.8694 6.6836

JOB |

Energies

Energy Value Units
SCF Done: -973.755942809 Eh
Zero-point correction 0.348621 Eh
Thermal correction to Energy 0.371286 Eh
Thermal correction to Enthalpy 0.372230 Eh
Thermal correction to Gibbs Free Energy 0.293174 Eh
Sum of electronic and zero-point Energies -973.407322 Eh
Sum of electronic and thermal Energies -973.384657 Eh
Sum of electronic and thermal Enthalpies -973.383713 Eh
Sum of electronic and thermal Free Energies -973.462768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5364 -0.0433 -0.4421 0.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7262 -142.4355 -131.2573 1.7327 -1.6963 4.3981

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