GENERAL INFO

Title: 000149539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -820.677447813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3360 5.7348 -0.2788 5.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9243 -119.9570 -104.0974 -12.9270 1.2293 -1.0747

JOB |

Energies

Energy Value Units
SCF Done: -820.677450478 Eh
Zero-point correction 0.239406 Eh
Thermal correction to Energy 0.255570 Eh
Thermal correction to Enthalpy 0.256515 Eh
Thermal correction to Gibbs Free Energy 0.196568 Eh
Sum of electronic and zero-point Energies -820.438044 Eh
Sum of electronic and thermal Energies -820.421880 Eh
Sum of electronic and thermal Enthalpies -820.420936 Eh
Sum of electronic and thermal Free Energies -820.480882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2624 -5.7166 0.5764 5.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6117 -119.8663 -104.1790 12.9025 -1.2895 0.3652

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