GENERAL INFO

Title: 000232944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135783
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: -861.796084237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3128 -2.8150 8.0686 9.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3762 -121.1918 -142.0026 0.5047 -25.7351 8.5480

JOB |

Energies

Energy Value Units
SCF Done: -861.796083750 Eh
Zero-point correction 0.364393 Eh
Thermal correction to Energy 0.384687 Eh
Thermal correction to Enthalpy 0.385631 Eh
Thermal correction to Gibbs Free Energy 0.315089 Eh
Sum of electronic and zero-point Energies -861.431691 Eh
Sum of electronic and thermal Energies -861.411397 Eh
Sum of electronic and thermal Enthalpies -861.410453 Eh
Sum of electronic and thermal Free Energies -861.480995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3392 6.1295 -0.4490 9.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8399 -117.8895 -120.0823 26.4066 2.3684 2.7990

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