GENERAL INFO

Title: 000236527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO8
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: -1160.73306379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4255 -1.2749 -2.4080 3.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4342 -122.9842 -130.8271 -9.9108 -5.7144 5.3329

JOB |

Energies

Energy Value Units
SCF Done: -1160.73304477 Eh
Zero-point correction 0.290679 Eh
Thermal correction to Energy 0.316235 Eh
Thermal correction to Enthalpy 0.317179 Eh
Thermal correction to Gibbs Free Energy 0.231147 Eh
Sum of electronic and zero-point Energies -1160.442366 Eh
Sum of electronic and thermal Energies -1160.416810 Eh
Sum of electronic and thermal Enthalpies -1160.415866 Eh
Sum of electronic and thermal Free Energies -1160.501898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 2.4627 1.5543 3.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5424 -138.0433 -133.8255 4.7067 -2.6911 -1.8534

Report data Creative Commons License
This HTML file Creative Commons License