GENERAL INFO

Title: 000091393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59098
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: -402.542288117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4361 -0.0032 0.4454 5.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2440 -51.7213 -61.9968 0.0163 -0.9883 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -402.542292238 Eh
Zero-point correction 0.152533 Eh
Thermal correction to Energy 0.161821 Eh
Thermal correction to Enthalpy 0.162765 Eh
Thermal correction to Gibbs Free Energy 0.117316 Eh
Sum of electronic and zero-point Energies -402.389759 Eh
Sum of electronic and thermal Energies -402.380472 Eh
Sum of electronic and thermal Enthalpies -402.379527 Eh
Sum of electronic and thermal Free Energies -402.424976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4321 0.0027 -0.4922 5.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3006 -51.7213 -61.9965 -0.0145 1.0871 0.0050

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