GENERAL INFO

Title: 000288442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184164
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: -859.834257938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4384 -1.0323 0.3966 5.5497

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3717 -110.8229 -103.7331 -13.6600 1.0580 -1.7074

JOB |

Energies

Energy Value Units
SCF Done: -859.834314470 Eh
Zero-point correction 0.266624 Eh
Thermal correction to Energy 0.283793 Eh
Thermal correction to Enthalpy 0.284738 Eh
Thermal correction to Gibbs Free Energy 0.219823 Eh
Sum of electronic and zero-point Energies -859.567690 Eh
Sum of electronic and thermal Energies -859.550521 Eh
Sum of electronic and thermal Enthalpies -859.549577 Eh
Sum of electronic and thermal Free Energies -859.614492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5037 -0.6497 -0.3045 5.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3404 -108.7564 -103.9693 11.8914 -0.1733 2.1949

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