GENERAL INFO

Title: 000076280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48905
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: -402.537649431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4123 0.0004 2.6764 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4959 -52.6457 -62.9160 0.0020 12.8855 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -402.537651281 Eh
Zero-point correction 0.151620 Eh
Thermal correction to Energy 0.161250 Eh
Thermal correction to Enthalpy 0.162194 Eh
Thermal correction to Gibbs Free Energy 0.114026 Eh
Sum of electronic and zero-point Energies -402.386031 Eh
Sum of electronic and thermal Energies -402.376401 Eh
Sum of electronic and thermal Enthalpies -402.375457 Eh
Sum of electronic and thermal Free Energies -402.423625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3112 0.0006 -2.8006 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1353 -52.6460 -63.9629 -0.0029 13.2881 0.0019

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