GENERAL INFO

Title: 000244319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O8
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: -1370.64954154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1063 -6.2535 0.5745 6.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6920 -146.8480 -147.6566 0.3297 3.2783 0.3018

JOB |

Energies

Energy Value Units
SCF Done: -1370.64943964 Eh
Zero-point correction 0.381789 Eh
Thermal correction to Energy 0.409454 Eh
Thermal correction to Enthalpy 0.410399 Eh
Thermal correction to Gibbs Free Energy 0.321108 Eh
Sum of electronic and zero-point Energies -1370.267651 Eh
Sum of electronic and thermal Energies -1370.239985 Eh
Sum of electronic and thermal Enthalpies -1370.239041 Eh
Sum of electronic and thermal Free Energies -1370.328332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0700 6.2793 -0.0984 6.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5542 -154.8354 -147.7364 -0.0069 -3.2385 0.1712

Report data Creative Commons License
This HTML file Creative Commons License