GENERAL INFO

Title: 000083688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1
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: -402.548328902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1063 -2.1130 0.0626 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2871 -54.8886 -61.4348 -9.0426 -0.1088 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -402.548311952 Eh
Zero-point correction 0.151140 Eh
Thermal correction to Energy 0.160182 Eh
Thermal correction to Enthalpy 0.161126 Eh
Thermal correction to Gibbs Free Energy 0.116896 Eh
Sum of electronic and zero-point Energies -402.397171 Eh
Sum of electronic and thermal Energies -402.388130 Eh
Sum of electronic and thermal Enthalpies -402.387186 Eh
Sum of electronic and thermal Free Energies -402.431416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7309 2.7211 0.0616 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7580 -58.1438 -61.4342 -10.3972 0.1374 -0.0423

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