GENERAL INFO

Title: 000071909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -893.854657095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1190 0.3558 2.3617 3.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0653 -112.6375 -100.7850 -3.4107 5.2348 -0.7271

JOB |

Energies

Energy Value Units
SCF Done: -893.854671079 Eh
Zero-point correction 0.226698 Eh
Thermal correction to Energy 0.244211 Eh
Thermal correction to Enthalpy 0.245155 Eh
Thermal correction to Gibbs Free Energy 0.181387 Eh
Sum of electronic and zero-point Energies -893.627973 Eh
Sum of electronic and thermal Energies -893.610460 Eh
Sum of electronic and thermal Enthalpies -893.609516 Eh
Sum of electronic and thermal Free Energies -893.673284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0551 0.2977 -2.4515 3.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8742 -112.4467 -100.1991 3.7091 5.9339 0.6887

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