GENERAL INFO

Title: 000001681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/737
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: -402.482640770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8981 1.0868 -0.0371 1.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0667 -57.4733 -59.2048 3.5832 -1.1847 -2.2805

JOB |

Energies

Energy Value Units
SCF Done: -402.482643297 Eh
Zero-point correction 0.152332 Eh
Thermal correction to Energy 0.162115 Eh
Thermal correction to Enthalpy 0.163059 Eh
Thermal correction to Gibbs Free Energy 0.115390 Eh
Sum of electronic and zero-point Energies -402.330311 Eh
Sum of electronic and thermal Energies -402.320529 Eh
Sum of electronic and thermal Enthalpies -402.319584 Eh
Sum of electronic and thermal Free Energies -402.367253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8636 -0.9401 0.5993 1.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5492 -55.7962 -60.7215 3.8674 -1.3762 -0.0601

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