GENERAL INFO

Title: 000294561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.369480108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2842 0.0895 0.2158 0.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5552 -94.8426 -95.1724 -13.6069 2.3549 0.4322

JOB |

Energies

Energy Value Units
SCF Done: -743.369529528 Eh
Zero-point correction 0.205458 Eh
Thermal correction to Energy 0.219509 Eh
Thermal correction to Enthalpy 0.220454 Eh
Thermal correction to Gibbs Free Energy 0.163694 Eh
Sum of electronic and zero-point Energies -743.164072 Eh
Sum of electronic and thermal Energies -743.150020 Eh
Sum of electronic and thermal Enthalpies -743.149076 Eh
Sum of electronic and thermal Free Energies -743.205836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 -0.0911 0.2105 0.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2328 -97.3747 -95.0926 -10.4739 1.1521 -1.0238

Report data Creative Commons License
This HTML file Creative Commons License