GENERAL INFO

Title: 000286510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.568134747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5903 3.9933 -2.7047 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0734 -94.0474 -99.7162 -5.5515 6.8126 0.3848

JOB |

Energies

Energy Value Units
SCF Done: -744.568129628 Eh
Zero-point correction 0.226855 Eh
Thermal correction to Energy 0.242426 Eh
Thermal correction to Enthalpy 0.243371 Eh
Thermal correction to Gibbs Free Energy 0.182213 Eh
Sum of electronic and zero-point Energies -744.341275 Eh
Sum of electronic and thermal Energies -744.325703 Eh
Sum of electronic and thermal Enthalpies -744.324759 Eh
Sum of electronic and thermal Free Energies -744.385917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2193 4.8282 -0.9970 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2313 -96.2462 -97.9142 -6.9800 4.5475 1.4653

Report data Creative Commons License
This HTML file Creative Commons License