GENERAL INFO

Title: 000282249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.681821624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5660 5.7316 -1.2258 6.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2185 -116.3046 -103.0567 -16.2423 4.6640 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -858.681817955 Eh
Zero-point correction 0.246733 Eh
Thermal correction to Energy 0.261737 Eh
Thermal correction to Enthalpy 0.262681 Eh
Thermal correction to Gibbs Free Energy 0.202819 Eh
Sum of electronic and zero-point Energies -858.435085 Eh
Sum of electronic and thermal Energies -858.420081 Eh
Sum of electronic and thermal Enthalpies -858.419136 Eh
Sum of electronic and thermal Free Energies -858.478999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5844 5.6919 -1.3773 6.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1905 -116.1099 -102.9850 -15.8344 5.1090 0.2783

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