GENERAL INFO

Title: 000153103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 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: -988.429008784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8862 -2.0764 0.3088 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6353 -107.4068 -111.9825 4.4336 2.0312 6.9131

JOB |

Energies

Energy Value Units
SCF Done: -988.429012403 Eh
Zero-point correction 0.274549 Eh
Thermal correction to Energy 0.293163 Eh
Thermal correction to Enthalpy 0.294107 Eh
Thermal correction to Gibbs Free Energy 0.227926 Eh
Sum of electronic and zero-point Energies -988.154463 Eh
Sum of electronic and thermal Energies -988.135850 Eh
Sum of electronic and thermal Enthalpies -988.134905 Eh
Sum of electronic and thermal Free Energies -988.201086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3269 2.4746 0.2746 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4819 -110.5387 -108.8368 2.8127 1.2369 7.0038

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