GENERAL INFO

Title: 000280476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O2
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: -857.270315578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6279 0.4532 0.3570 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8894 -119.1190 -109.7899 10.6703 2.7449 1.3634

JOB |

Energies

Energy Value Units
SCF Done: -857.270318771 Eh
Zero-point correction 0.288594 Eh
Thermal correction to Energy 0.306775 Eh
Thermal correction to Enthalpy 0.307719 Eh
Thermal correction to Gibbs Free Energy 0.242121 Eh
Sum of electronic and zero-point Energies -856.981725 Eh
Sum of electronic and thermal Energies -856.963544 Eh
Sum of electronic and thermal Enthalpies -856.962599 Eh
Sum of electronic and thermal Free Energies -857.028197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6440 0.2909 -0.3705 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3931 -119.5555 -109.9415 -9.1153 4.7611 1.3060

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