GENERAL INFO

Title: 000231242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.109360309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 0.3468 0.1359 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3587 -59.6592 -79.4614 -3.5480 0.3847 2.0850

JOB |

Energies

Energy Value Units
SCF Done: -629.109378107 Eh
Zero-point correction 0.186009 Eh
Thermal correction to Energy 0.199204 Eh
Thermal correction to Enthalpy 0.200148 Eh
Thermal correction to Gibbs Free Energy 0.146469 Eh
Sum of electronic and zero-point Energies -628.923369 Eh
Sum of electronic and thermal Energies -628.910174 Eh
Sum of electronic and thermal Enthalpies -628.909230 Eh
Sum of electronic and thermal Free Energies -628.962909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9341 0.0617 0.0097 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2393 -58.8340 -79.7180 2.2867 -0.0414 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License