GENERAL INFO

Title: 000127583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -1008.22179768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0103 -3.8827 -2.7902 5.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2642 -124.0948 -114.1498 -24.4806 -3.8869 -4.1408

JOB |

Energies

Energy Value Units
SCF Done: -1008.22177251 Eh
Zero-point correction 0.256810 Eh
Thermal correction to Energy 0.276503 Eh
Thermal correction to Enthalpy 0.277448 Eh
Thermal correction to Gibbs Free Energy 0.203686 Eh
Sum of electronic and zero-point Energies -1007.964963 Eh
Sum of electronic and thermal Energies -1007.945269 Eh
Sum of electronic and thermal Enthalpies -1007.944325 Eh
Sum of electronic and thermal Free Energies -1008.018087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0018 -4.7017 0.8965 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0882 -125.3496 -112.8023 22.7573 6.9830 -0.6023

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