GENERAL INFO

Title: 000287279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3
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: -861.105763030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5055 -0.8899 -2.1203 5.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0734 -101.7743 -113.4187 -0.8964 -10.8958 0.5552

JOB |

Energies

Energy Value Units
SCF Done: -861.105736477 Eh
Zero-point correction 0.288456 Eh
Thermal correction to Energy 0.307555 Eh
Thermal correction to Enthalpy 0.308499 Eh
Thermal correction to Gibbs Free Energy 0.239212 Eh
Sum of electronic and zero-point Energies -860.817280 Eh
Sum of electronic and thermal Energies -860.798182 Eh
Sum of electronic and thermal Enthalpies -860.797237 Eh
Sum of electronic and thermal Free Energies -860.866525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6471 0.3958 1.9573 5.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0902 -102.3945 -111.4331 -1.3107 9.0834 2.2833

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