GENERAL INFO

Title: 000023087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 2
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: -515.947604683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0683 2.0880 0.0138 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1719 -80.7739 -64.7301 -5.4517 -0.0638 -0.0455

JOB |

Energies

Energy Value Units
SCF Done: -515.947617891 Eh
Zero-point correction 0.174587 Eh
Thermal correction to Energy 0.186341 Eh
Thermal correction to Enthalpy 0.187285 Eh
Thermal correction to Gibbs Free Energy 0.135653 Eh
Sum of electronic and zero-point Energies -515.773031 Eh
Sum of electronic and thermal Energies -515.761277 Eh
Sum of electronic and thermal Enthalpies -515.760333 Eh
Sum of electronic and thermal Free Energies -515.811965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9894 -2.1266 -0.0088 2.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2320 -81.3448 -64.7299 4.7960 0.0701 -0.0133

Report data Creative Commons License
This HTML file Creative Commons License