GENERAL INFO

Title: 000273417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO5
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: -1089.91974246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2230 -8.2808 -5.7714 10.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5647 -131.6579 -140.6550 -13.0394 -5.8364 -1.0641

JOB |

Energies

Energy Value Units
SCF Done: -1089.91978000 Eh
Zero-point correction 0.348857 Eh
Thermal correction to Energy 0.373994 Eh
Thermal correction to Enthalpy 0.374938 Eh
Thermal correction to Gibbs Free Energy 0.290051 Eh
Sum of electronic and zero-point Energies -1089.570923 Eh
Sum of electronic and thermal Energies -1089.545786 Eh
Sum of electronic and thermal Enthalpies -1089.544842 Eh
Sum of electronic and thermal Free Energies -1089.629729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8613 6.4841 7.6069 10.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5872 -134.3051 -139.3369 9.3054 10.8941 0.7845

Report data Creative Commons License
This HTML file Creative Commons License