GENERAL INFO

Title: 000206877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3
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: -1010.92878567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8069 5.6918 2.3863 9.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2020 -145.2725 -133.5573 -0.7284 -2.8749 -9.1096

JOB |

Energies

Energy Value Units
SCF Done: -1010.92874055 Eh
Zero-point correction 0.350322 Eh
Thermal correction to Energy 0.372214 Eh
Thermal correction to Enthalpy 0.373158 Eh
Thermal correction to Gibbs Free Energy 0.299025 Eh
Sum of electronic and zero-point Energies -1010.578419 Eh
Sum of electronic and thermal Energies -1010.556527 Eh
Sum of electronic and thermal Enthalpies -1010.555582 Eh
Sum of electronic and thermal Free Energies -1010.629716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6323 -7.2750 -1.4598 9.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3384 -146.4726 -130.6579 6.5550 3.7174 -5.8250

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