GENERAL INFO

Title: 000227974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O3
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: -971.735547833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4175 -0.6793 0.2285 3.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3032 -129.8287 -122.7213 -3.2878 -1.0590 5.4080

JOB |

Energies

Energy Value Units
SCF Done: -971.735521640 Eh
Zero-point correction 0.323383 Eh
Thermal correction to Energy 0.343619 Eh
Thermal correction to Enthalpy 0.344563 Eh
Thermal correction to Gibbs Free Energy 0.273414 Eh
Sum of electronic and zero-point Energies -971.412138 Eh
Sum of electronic and thermal Energies -971.391903 Eh
Sum of electronic and thermal Enthalpies -971.390959 Eh
Sum of electronic and thermal Free Energies -971.462107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4031 -0.6623 0.4166 3.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6941 -128.8043 -123.7179 -3.1124 -1.1350 6.0998

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