GENERAL INFO

Title: 000283084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO5
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: -1051.79779217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3274 0.3179 1.8805 2.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9093 -134.3619 -127.0979 -0.0670 -8.2931 -6.9242

JOB |

Energies

Energy Value Units
SCF Done: -1051.79778942 Eh
Zero-point correction 0.348325 Eh
Thermal correction to Energy 0.369568 Eh
Thermal correction to Enthalpy 0.370513 Eh
Thermal correction to Gibbs Free Energy 0.295898 Eh
Sum of electronic and zero-point Energies -1051.449465 Eh
Sum of electronic and thermal Energies -1051.428221 Eh
Sum of electronic and thermal Enthalpies -1051.427277 Eh
Sum of electronic and thermal Free Energies -1051.501891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3214 0.2188 1.8991 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0488 -133.7372 -127.7240 0.4479 -8.1694 -7.3200

Report data Creative Commons License
This HTML file Creative Commons License