GENERAL INFO

Title: 000220382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.898262988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0519 3.4162 -0.5615 9.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8949 -109.6036 -118.6055 -3.2778 2.6821 1.8829

JOB |

Energies

Energy Value Units
SCF Done: -897.898267548 Eh
Zero-point correction 0.272868 Eh
Thermal correction to Energy 0.290573 Eh
Thermal correction to Enthalpy 0.291517 Eh
Thermal correction to Gibbs Free Energy 0.222824 Eh
Sum of electronic and zero-point Energies -897.625399 Eh
Sum of electronic and thermal Energies -897.607695 Eh
Sum of electronic and thermal Enthalpies -897.606751 Eh
Sum of electronic and thermal Free Energies -897.675443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0530 -3.4493 -0.2616 9.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6378 -109.5856 -118.4050 -3.0736 -1.7078 -1.8795

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