GENERAL INFO

Title: 000161233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -931.886868601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1420 -8.8971 -1.4669 12.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9072 -122.6368 -106.2891 30.4368 -4.2920 -5.9658

JOB |

Energies

Energy Value Units
SCF Done: -931.886816608 Eh
Zero-point correction 0.234607 Eh
Thermal correction to Energy 0.250695 Eh
Thermal correction to Enthalpy 0.251640 Eh
Thermal correction to Gibbs Free Energy 0.191232 Eh
Sum of electronic and zero-point Energies -931.652210 Eh
Sum of electronic and thermal Energies -931.636121 Eh
Sum of electronic and thermal Enthalpies -931.635177 Eh
Sum of electronic and thermal Free Energies -931.695584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2060 6.4806 -1.2063 12.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5453 -104.7333 -106.1979 30.8766 3.6867 5.3803

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