GENERAL INFO

Title: 000290660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.985190747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5812 -0.4766 -0.1215 2.6276

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3321 -73.8832 -64.1758 -6.6571 1.4432 4.0244

JOB |

Energies

Energy Value Units
SCF Done: -515.985177074 Eh
Zero-point correction 0.179265 Eh
Thermal correction to Energy 0.188963 Eh
Thermal correction to Enthalpy 0.189907 Eh
Thermal correction to Gibbs Free Energy 0.143170 Eh
Sum of electronic and zero-point Energies -515.805912 Eh
Sum of electronic and thermal Energies -515.796214 Eh
Sum of electronic and thermal Enthalpies -515.795270 Eh
Sum of electronic and thermal Free Energies -515.842007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5963 -0.4015 0.0189 2.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3657 -75.3792 -62.7755 6.7173 0.0011 0.0072

Report data Creative Commons License
This HTML file Creative Commons License