GENERAL INFO

Title: 000239260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO5
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: -1053.06997452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 -1.1461 0.5147 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7119 -126.1485 -125.1829 10.6192 4.6100 -6.8821

JOB |

Energies

Energy Value Units
SCF Done: -1053.06994373 Eh
Zero-point correction 0.368179 Eh
Thermal correction to Energy 0.391981 Eh
Thermal correction to Enthalpy 0.392925 Eh
Thermal correction to Gibbs Free Energy 0.312001 Eh
Sum of electronic and zero-point Energies -1052.701765 Eh
Sum of electronic and thermal Energies -1052.677963 Eh
Sum of electronic and thermal Enthalpies -1052.677019 Eh
Sum of electronic and thermal Free Energies -1052.757942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1924 -1.1619 0.4202 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1084 -118.9319 -134.2695 -4.2852 7.7403 -0.2966

Report data Creative Commons License
This HTML file Creative Commons License