GENERAL INFO

Title: 000137366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 6
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: -1009.28463894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3988 -1.1788 -0.9218 6.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3834 -111.3378 -123.0179 5.1311 -8.4799 -2.4605

JOB |

Energies

Energy Value Units
SCF Done: -1009.28465051 Eh
Zero-point correction 0.268653 Eh
Thermal correction to Energy 0.287917 Eh
Thermal correction to Enthalpy 0.288861 Eh
Thermal correction to Gibbs Free Energy 0.218913 Eh
Sum of electronic and zero-point Energies -1009.015998 Eh
Sum of electronic and thermal Energies -1008.996734 Eh
Sum of electronic and thermal Enthalpies -1008.995790 Eh
Sum of electronic and thermal Free Energies -1009.065738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4511 0.7998 0.9647 6.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8265 -111.5521 -123.2701 -5.1877 8.5260 -1.2980

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