GENERAL INFO

Title: 000060520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.854607285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 0.5228 1.6699 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5425 -109.7484 -118.0827 -0.9933 -1.8550 -1.8500

JOB |

Energies

Energy Value Units
SCF Done: -859.854647393 Eh
Zero-point correction 0.270442 Eh
Thermal correction to Energy 0.285918 Eh
Thermal correction to Enthalpy 0.286863 Eh
Thermal correction to Gibbs Free Energy 0.226020 Eh
Sum of electronic and zero-point Energies -859.584206 Eh
Sum of electronic and thermal Energies -859.568729 Eh
Sum of electronic and thermal Enthalpies -859.567785 Eh
Sum of electronic and thermal Free Energies -859.628627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2623 -1.7674 -0.1433 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4839 -118.3884 -109.3373 0.6432 -1.0107 0.0220

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