GENERAL INFO

Title: 000186072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.434217828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9498 2.6660 0.9682 4.8627

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4498 -86.4001 -88.8138 0.7614 -0.0479 0.9882

JOB |

Energies

Energy Value Units
SCF Done: -742.434202725 Eh
Zero-point correction 0.197304 Eh
Thermal correction to Energy 0.212287 Eh
Thermal correction to Enthalpy 0.213231 Eh
Thermal correction to Gibbs Free Energy 0.153505 Eh
Sum of electronic and zero-point Energies -742.236899 Eh
Sum of electronic and thermal Energies -742.221916 Eh
Sum of electronic and thermal Enthalpies -742.220972 Eh
Sum of electronic and thermal Free Energies -742.280698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7926 -3.0431 -0.0028 4.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9858 -85.5868 -89.1689 1.8863 0.0276 0.0258

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