GENERAL INFO

Title: 000269202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO3
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: -705.283923113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0626 0.3740 -2.3815 7.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4067 -74.7289 -90.4687 1.2792 4.1401 1.9231

JOB |

Energies

Energy Value Units
SCF Done: -705.283895123 Eh
Zero-point correction 0.200292 Eh
Thermal correction to Energy 0.213864 Eh
Thermal correction to Enthalpy 0.214808 Eh
Thermal correction to Gibbs Free Energy 0.159977 Eh
Sum of electronic and zero-point Energies -705.083603 Eh
Sum of electronic and thermal Energies -705.070031 Eh
Sum of electronic and thermal Enthalpies -705.069087 Eh
Sum of electronic and thermal Free Energies -705.123918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1714 0.3634 2.0329 7.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1227 -74.4790 -90.8632 -1.4690 5.7805 -1.0949

Report data Creative Commons License
This HTML file Creative Commons License