GENERAL INFO

Title: 000275343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192015
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: -515.943707532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3928 -1.8729 2.1715 3.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4172 -61.2926 -81.3181 3.5826 -5.6529 1.9916

JOB |

Energies

Energy Value Units
SCF Done: -515.943700911 Eh
Zero-point correction 0.176338 Eh
Thermal correction to Energy 0.188089 Eh
Thermal correction to Enthalpy 0.189033 Eh
Thermal correction to Gibbs Free Energy 0.136902 Eh
Sum of electronic and zero-point Energies -515.767363 Eh
Sum of electronic and thermal Energies -515.755612 Eh
Sum of electronic and thermal Enthalpies -515.754668 Eh
Sum of electronic and thermal Free Energies -515.806799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4778 -2.8746 1.2930 3.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9163 -81.7036 -63.8509 -2.8131 -1.0728 -2.1553

Report data Creative Commons License
This HTML file Creative Commons License