GENERAL INFO

Title: 000129284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 3 O 1
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: -861.830467586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9983 -0.0668 -0.0012 1.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7876 -107.8482 -122.9281 1.3633 -0.0242 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -861.830486695 Eh
Zero-point correction 0.364421 Eh
Thermal correction to Energy 0.385585 Eh
Thermal correction to Enthalpy 0.386529 Eh
Thermal correction to Gibbs Free Energy 0.313134 Eh
Sum of electronic and zero-point Energies -861.466066 Eh
Sum of electronic and thermal Energies -861.444902 Eh
Sum of electronic and thermal Enthalpies -861.443958 Eh
Sum of electronic and thermal Free Energies -861.517353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9935 0.1203 0.0014 1.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0443 -108.0620 -122.9286 -2.4141 0.0258 0.0016

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