GENERAL INFO

Title: 000082473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1046.23000913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2658 -1.9032 2.6614 8.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0020 -116.3545 -110.9301 6.6453 -12.6359 -3.4416

JOB |

Energies

Energy Value Units
SCF Done: -1046.23007134 Eh
Zero-point correction 0.266293 Eh
Thermal correction to Energy 0.285192 Eh
Thermal correction to Enthalpy 0.286136 Eh
Thermal correction to Gibbs Free Energy 0.218712 Eh
Sum of electronic and zero-point Energies -1045.963779 Eh
Sum of electronic and thermal Energies -1045.944880 Eh
Sum of electronic and thermal Enthalpies -1045.943935 Eh
Sum of electronic and thermal Free Energies -1046.011359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2140 -1.5550 -3.0220 8.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6759 -116.9113 -109.8130 -6.5194 -11.3156 3.1154

Report data Creative Commons License
This HTML file Creative Commons License