GENERAL INFO

Title: 000192139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -932.296331202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9883 2.9474 -1.6863 4.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0652 -83.6715 -94.7122 -10.5783 1.7293 5.1821

JOB |

Energies

Energy Value Units
SCF Done: -932.296334368 Eh
Zero-point correction 0.248676 Eh
Thermal correction to Energy 0.265213 Eh
Thermal correction to Enthalpy 0.266158 Eh
Thermal correction to Gibbs Free Energy 0.204222 Eh
Sum of electronic and zero-point Energies -932.047658 Eh
Sum of electronic and thermal Energies -932.031121 Eh
Sum of electronic and thermal Enthalpies -932.030177 Eh
Sum of electronic and thermal Free Energies -932.092113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4199 3.3798 1.1992 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6398 -83.7935 -94.3787 10.3483 0.7583 -5.8392

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