GENERAL INFO

Title: 000271569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO6
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: -931.939449269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 2.7872 0.1143 2.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7089 -108.3086 -103.7516 27.9913 -2.3542 1.6007

JOB |

Energies

Energy Value Units
SCF Done: -931.939460601 Eh
Zero-point correction 0.232377 Eh
Thermal correction to Energy 0.251026 Eh
Thermal correction to Enthalpy 0.251970 Eh
Thermal correction to Gibbs Free Energy 0.182628 Eh
Sum of electronic and zero-point Energies -931.707083 Eh
Sum of electronic and thermal Energies -931.688435 Eh
Sum of electronic and thermal Enthalpies -931.687491 Eh
Sum of electronic and thermal Free Energies -931.756832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8854 -2.8210 0.0359 2.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2030 -109.9811 -103.5786 27.1912 4.4208 -1.6881

Report data Creative Commons License
This HTML file Creative Commons License