GENERAL INFO

Title: 000223783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO8
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: -1236.89515923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 -0.2227 -0.9335 1.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6677 -132.8552 -136.4859 5.0228 0.7613 4.0685

JOB |

Energies

Energy Value Units
SCF Done: -1236.89511183 Eh
Zero-point correction 0.309454 Eh
Thermal correction to Energy 0.332696 Eh
Thermal correction to Enthalpy 0.333641 Eh
Thermal correction to Gibbs Free Energy 0.251309 Eh
Sum of electronic and zero-point Energies -1236.585658 Eh
Sum of electronic and thermal Energies -1236.562415 Eh
Sum of electronic and thermal Enthalpies -1236.561471 Eh
Sum of electronic and thermal Free Energies -1236.643803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 0.3086 0.8875 1.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1252 -131.7006 -137.2614 -5.0577 -0.5241 3.8162

Report data Creative Commons License
This HTML file Creative Commons License