GENERAL INFO

Title: 000100661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -857.248925689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6642 0.2041 -1.2645 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3609 -131.4360 -107.8000 -4.2015 -0.5146 -7.4594

JOB |

Energies

Energy Value Units
SCF Done: -857.248914236 Eh
Zero-point correction 0.292926 Eh
Thermal correction to Energy 0.309574 Eh
Thermal correction to Enthalpy 0.310518 Eh
Thermal correction to Gibbs Free Energy 0.247166 Eh
Sum of electronic and zero-point Energies -856.955988 Eh
Sum of electronic and thermal Energies -856.939340 Eh
Sum of electronic and thermal Enthalpies -856.938396 Eh
Sum of electronic and thermal Free Energies -857.001748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6147 -0.3023 1.3460 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9074 -133.6053 -105.7150 3.2559 1.4160 -1.9117

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