GENERAL INFO

Title: 000281276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.259522442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4314 -0.5341 0.0147 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5439 -67.9616 -85.4780 -2.6786 1.4280 -5.9250

JOB |

Energies

Energy Value Units
SCF Done: -667.259496527 Eh
Zero-point correction 0.193134 Eh
Thermal correction to Energy 0.206402 Eh
Thermal correction to Enthalpy 0.207346 Eh
Thermal correction to Gibbs Free Energy 0.152451 Eh
Sum of electronic and zero-point Energies -667.066362 Eh
Sum of electronic and thermal Energies -667.053095 Eh
Sum of electronic and thermal Enthalpies -667.052151 Eh
Sum of electronic and thermal Free Energies -667.107045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4232 -0.5978 -0.0128 4.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6188 -67.1408 -86.2017 2.4717 1.3244 4.7025

Report data Creative Commons License
This HTML file Creative Commons License