GENERAL INFO

Title: 000267175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.644372076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2733 -1.3152 0.2761 1.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8275 -110.9088 -93.0214 3.2613 0.2499 6.6187

JOB |

Energies

Energy Value Units
SCF Done: -782.644336511 Eh
Zero-point correction 0.234757 Eh
Thermal correction to Energy 0.249964 Eh
Thermal correction to Enthalpy 0.250908 Eh
Thermal correction to Gibbs Free Energy 0.190793 Eh
Sum of electronic and zero-point Energies -782.409580 Eh
Sum of electronic and thermal Energies -782.394373 Eh
Sum of electronic and thermal Enthalpies -782.393428 Eh
Sum of electronic and thermal Free Energies -782.453543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5803 -1.1758 0.4014 1.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5393 -106.8553 -94.5159 7.0678 -2.1205 7.9171

Report data Creative Commons License
This HTML file Creative Commons License