GENERAL INFO

Title: 000243009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148065
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: -931.815173096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9051 1.2339 -0.4143 5.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3271 -88.7103 -109.0406 4.4102 -8.2413 -8.0273

JOB |

Energies

Energy Value Units
SCF Done: -931.815191487 Eh
Zero-point correction 0.230793 Eh
Thermal correction to Energy 0.249469 Eh
Thermal correction to Enthalpy 0.250413 Eh
Thermal correction to Gibbs Free Energy 0.182968 Eh
Sum of electronic and zero-point Energies -931.584399 Eh
Sum of electronic and thermal Energies -931.565722 Eh
Sum of electronic and thermal Enthalpies -931.564778 Eh
Sum of electronic and thermal Free Energies -931.632224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0701 0.0614 -0.2177 5.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7960 -84.2028 -111.5518 3.3282 5.0942 -4.9403

Report data Creative Commons License
This HTML file Creative Commons License