GENERAL INFO

Title: 000158672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -975.031179395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3334 -1.3819 0.3698 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7452 -133.2693 -136.7357 -4.7027 -4.7159 9.3584

JOB |

Energies

Energy Value Units
SCF Done: -975.031039689 Eh
Zero-point correction 0.375262 Eh
Thermal correction to Energy 0.396984 Eh
Thermal correction to Enthalpy 0.397928 Eh
Thermal correction to Gibbs Free Energy 0.325794 Eh
Sum of electronic and zero-point Energies -974.655778 Eh
Sum of electronic and thermal Energies -974.634055 Eh
Sum of electronic and thermal Enthalpies -974.633111 Eh
Sum of electronic and thermal Free Energies -974.705246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9483 -2.2562 0.3829 4.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7207 -133.7040 -137.4094 -0.5780 -6.3350 7.9921

Report data Creative Commons License
This HTML file Creative Commons License