GENERAL INFO

Title: 000196240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 10
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: -1524.45404439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6989 -1.7185 0.7962 3.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5832 -185.8193 -175.3577 1.7889 16.2283 1.6918

JOB |

Energies

Energy Value Units
SCF Done: -1524.45385291 Eh
Zero-point correction 0.459614 Eh
Thermal correction to Energy 0.489541 Eh
Thermal correction to Enthalpy 0.490485 Eh
Thermal correction to Gibbs Free Energy 0.398247 Eh
Sum of electronic and zero-point Energies -1523.994239 Eh
Sum of electronic and thermal Energies -1523.964312 Eh
Sum of electronic and thermal Enthalpies -1523.963368 Eh
Sum of electronic and thermal Free Energies -1524.055606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4921 1.7332 -1.2859 3.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1173 -185.5736 -174.1958 -4.4597 -15.7359 2.5018

Report data Creative Commons License
This HTML file Creative Commons License