GENERAL INFO

Title: 000130349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 2
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: -972.652353022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 0.6885 0.0586 1.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9347 -111.8640 -130.6608 -8.2663 -1.0968 -0.7891

JOB |

Energies

Energy Value Units
SCF Done: -972.652363596 Eh
Zero-point correction 0.330730 Eh
Thermal correction to Energy 0.351205 Eh
Thermal correction to Enthalpy 0.352150 Eh
Thermal correction to Gibbs Free Energy 0.279709 Eh
Sum of electronic and zero-point Energies -972.321633 Eh
Sum of electronic and thermal Energies -972.301158 Eh
Sum of electronic and thermal Enthalpies -972.300214 Eh
Sum of electronic and thermal Free Energies -972.372655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2359 -0.6893 0.0112 1.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8938 -112.0819 -130.4961 -8.4245 0.9041 1.9915

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