GENERAL INFO

Title: 000118366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 6
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: -1165.01804158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5855 0.0878 1.1393 3.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4877 -119.0233 -146.4201 -8.2143 -4.3615 -6.3388

JOB |

Energies

Energy Value Units
SCF Done: -1165.01804673 Eh
Zero-point correction 0.355015 Eh
Thermal correction to Energy 0.380295 Eh
Thermal correction to Enthalpy 0.381239 Eh
Thermal correction to Gibbs Free Energy 0.296803 Eh
Sum of electronic and zero-point Energies -1164.663031 Eh
Sum of electronic and thermal Energies -1164.637752 Eh
Sum of electronic and thermal Enthalpies -1164.636807 Eh
Sum of electronic and thermal Free Energies -1164.721244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5753 0.0111 -1.1736 3.7630

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6169 -118.9988 -146.5488 8.6000 -4.7948 5.6457

Report data Creative Commons License
This HTML file Creative Commons License