GENERAL INFO

Title: 000147824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 5
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: -934.063522855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2993 3.5924 0.7905 6.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9663 -110.6715 -111.2092 6.0445 -4.4608 -4.1383

JOB |

Energies

Energy Value Units
SCF Done: -934.063536519 Eh
Zero-point correction 0.262836 Eh
Thermal correction to Energy 0.281815 Eh
Thermal correction to Enthalpy 0.282759 Eh
Thermal correction to Gibbs Free Energy 0.215050 Eh
Sum of electronic and zero-point Energies -933.800700 Eh
Sum of electronic and thermal Energies -933.781722 Eh
Sum of electronic and thermal Enthalpies -933.780778 Eh
Sum of electronic and thermal Free Energies -933.848487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2651 -3.6900 0.5246 6.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5543 -110.9117 -110.7952 5.3508 4.8114 4.7738

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