GENERAL INFO

Title: 000286289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO6
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: -1123.31367961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3094 6.5666 -1.8102 7.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8416 -118.1855 -132.9190 8.8314 -3.9671 4.0477

JOB |

Energies

Energy Value Units
SCF Done: -1123.31366959 Eh
Zero-point correction 0.283802 Eh
Thermal correction to Energy 0.305237 Eh
Thermal correction to Enthalpy 0.306181 Eh
Thermal correction to Gibbs Free Energy 0.230100 Eh
Sum of electronic and zero-point Energies -1123.029867 Eh
Sum of electronic and thermal Energies -1123.008433 Eh
Sum of electronic and thermal Enthalpies -1123.007489 Eh
Sum of electronic and thermal Free Energies -1123.083569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0575 6.2258 1.4591 7.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1171 -116.3903 -132.3334 -4.9282 -3.5637 -3.8920

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