GENERAL INFO

Title: 000234523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO8
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: -1199.99217445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6808 0.4038 -1.9727 2.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3190 -147.9614 -123.2567 22.7417 2.1544 0.4765

JOB |

Energies

Energy Value Units
SCF Done: -1199.99217145 Eh
Zero-point correction 0.319518 Eh
Thermal correction to Energy 0.346436 Eh
Thermal correction to Enthalpy 0.347381 Eh
Thermal correction to Gibbs Free Energy 0.258057 Eh
Sum of electronic and zero-point Energies -1199.672653 Eh
Sum of electronic and thermal Energies -1199.645735 Eh
Sum of electronic and thermal Enthalpies -1199.644791 Eh
Sum of electronic and thermal Free Energies -1199.734114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2883 -0.9630 0.8442 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3217 -136.4245 -137.9193 -16.5135 -16.2052 -12.6179

Report data Creative Commons License
This HTML file Creative Commons License