GENERAL INFO

Title: 000257366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O
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: -861.764450812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7301 -0.5833 1.1736 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5054 -111.7238 -128.0109 6.3194 -16.9166 1.0796

JOB |

Energies

Energy Value Units
SCF Done: -861.764452626 Eh
Zero-point correction 0.363619 Eh
Thermal correction to Energy 0.384511 Eh
Thermal correction to Enthalpy 0.385455 Eh
Thermal correction to Gibbs Free Energy 0.310038 Eh
Sum of electronic and zero-point Energies -861.400833 Eh
Sum of electronic and thermal Energies -861.379941 Eh
Sum of electronic and thermal Enthalpies -861.378997 Eh
Sum of electronic and thermal Free Energies -861.454415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7896 0.8779 0.7853 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4572 -113.5270 -124.2263 10.7965 10.7579 -4.4177

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