GENERAL INFO

Title: 000056511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 3
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: -863.378805067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3917 3.0908 -2.0601 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8787 -107.5613 -112.2988 -0.6611 3.3657 0.6094

JOB |

Energies

Energy Value Units
SCF Done: -863.378798380 Eh
Zero-point correction 0.333197 Eh
Thermal correction to Energy 0.352670 Eh
Thermal correction to Enthalpy 0.353614 Eh
Thermal correction to Gibbs Free Energy 0.282808 Eh
Sum of electronic and zero-point Energies -863.045601 Eh
Sum of electronic and thermal Energies -863.026128 Eh
Sum of electronic and thermal Enthalpies -863.025184 Eh
Sum of electronic and thermal Free Energies -863.095991 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3694 3.2248 -1.8720 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9789 -107.7878 -112.2136 -1.0120 3.3578 0.9700

Report data Creative Commons License
This HTML file Creative Commons License