GENERAL INFO

Title: 000268873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO3
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: -626.809302360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0984 -0.6460 0.2954 2.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1384 -84.6862 -72.7387 -11.7377 0.5437 -0.0996

JOB |

Energies

Energy Value Units
SCF Done: -626.809305662 Eh
Zero-point correction 0.144954 Eh
Thermal correction to Energy 0.155327 Eh
Thermal correction to Enthalpy 0.156271 Eh
Thermal correction to Gibbs Free Energy 0.108777 Eh
Sum of electronic and zero-point Energies -626.664352 Eh
Sum of electronic and thermal Energies -626.653979 Eh
Sum of electronic and thermal Enthalpies -626.653035 Eh
Sum of electronic and thermal Free Energies -626.700528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1051 -0.6294 0.2842 2.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1579 -84.4748 -72.7482 -11.7761 0.3570 -0.2801

Report data Creative Commons License
This HTML file Creative Commons License