GENERAL INFO

Title: 000079802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51058
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: -402.547439724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8390 -0.0050 -0.1148 4.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9895 -50.5485 -61.5433 -2.5175 0.2729 0.0411

JOB |

Energies

Energy Value Units
SCF Done: -402.547393697 Eh
Zero-point correction 0.151523 Eh
Thermal correction to Energy 0.161123 Eh
Thermal correction to Enthalpy 0.162067 Eh
Thermal correction to Gibbs Free Energy 0.116763 Eh
Sum of electronic and zero-point Energies -402.395870 Eh
Sum of electronic and thermal Energies -402.386271 Eh
Sum of electronic and thermal Enthalpies -402.385327 Eh
Sum of electronic and thermal Free Energies -402.430631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8290 0.3285 0.0015 4.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5462 -50.9403 -61.5347 3.5155 0.0076 -0.0020

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