GENERAL INFO

Title: 000241564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O
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: -860.638181326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4489 0.5554 0.2038 1.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2789 -145.8625 -121.1020 4.1450 0.1536 -0.6023

JOB |

Energies

Energy Value Units
SCF Done: -860.638187379 Eh
Zero-point correction 0.344023 Eh
Thermal correction to Energy 0.363203 Eh
Thermal correction to Enthalpy 0.364147 Eh
Thermal correction to Gibbs Free Energy 0.293737 Eh
Sum of electronic and zero-point Energies -860.294164 Eh
Sum of electronic and thermal Energies -860.274984 Eh
Sum of electronic and thermal Enthalpies -860.274040 Eh
Sum of electronic and thermal Free Energies -860.344450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4867 -0.4649 -0.1532 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2907 -146.2884 -121.0905 -1.5402 0.3767 -0.4306

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