GENERAL INFO

Title: 000125426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 7
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: -1064.73953147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6412 4.3617 0.5711 4.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9526 -138.8632 -109.9445 2.4181 -10.5492 -7.7197

JOB |

Energies

Energy Value Units
SCF Done: -1064.73951455 Eh
Zero-point correction 0.297710 Eh
Thermal correction to Energy 0.319914 Eh
Thermal correction to Enthalpy 0.320858 Eh
Thermal correction to Gibbs Free Energy 0.244724 Eh
Sum of electronic and zero-point Energies -1064.441805 Eh
Sum of electronic and thermal Energies -1064.419601 Eh
Sum of electronic and thermal Enthalpies -1064.418656 Eh
Sum of electronic and thermal Free Energies -1064.494790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1750 4.1166 0.6082 4.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0383 -138.5300 -110.0973 -2.2133 -11.3376 -6.2847

Report data Creative Commons License
This HTML file Creative Commons License