GENERAL INFO

Title: 000264330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO3
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: -859.956708240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -2.2621 -1.5853 2.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1708 -106.6005 -117.9405 -0.4839 -6.1806 4.6435

JOB |

Energies

Energy Value Units
SCF Done: -859.956740866 Eh
Zero-point correction 0.268063 Eh
Thermal correction to Energy 0.285702 Eh
Thermal correction to Enthalpy 0.286646 Eh
Thermal correction to Gibbs Free Energy 0.219273 Eh
Sum of electronic and zero-point Energies -859.688678 Eh
Sum of electronic and thermal Energies -859.671039 Eh
Sum of electronic and thermal Enthalpies -859.670094 Eh
Sum of electronic and thermal Free Energies -859.737468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2298 -2.3672 -1.4248 2.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3750 -105.9729 -118.3367 -0.2204 -5.9711 3.9140

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