GENERAL INFO

Title: 000068443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 3
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: -550.731334223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3304 0.7521 -0.0656 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4760 -62.9954 -67.6007 3.8427 0.3567 -0.0771

JOB |

Energies

Energy Value Units
SCF Done: -550.731329201 Eh
Zero-point correction 0.133233 Eh
Thermal correction to Energy 0.142670 Eh
Thermal correction to Enthalpy 0.143615 Eh
Thermal correction to Gibbs Free Energy 0.099003 Eh
Sum of electronic and zero-point Energies -550.598096 Eh
Sum of electronic and thermal Energies -550.588659 Eh
Sum of electronic and thermal Enthalpies -550.587715 Eh
Sum of electronic and thermal Free Energies -550.632326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 0.8084 0.0039 1.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1245 -63.1979 -67.6108 2.9657 -0.0076 0.0071

Report data Creative Commons License
This HTML file Creative Commons License