GENERAL INFO

Title: 000012480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -440.598787443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2046 0.0000 -0.0001 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6289 -54.3804 -71.9154 0.0001 0.0008 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -440.598787445 Eh
Zero-point correction 0.160404 Eh
Thermal correction to Energy 0.167954 Eh
Thermal correction to Enthalpy 0.168898 Eh
Thermal correction to Gibbs Free Energy 0.127967 Eh
Sum of electronic and zero-point Energies -440.438384 Eh
Sum of electronic and thermal Energies -440.430833 Eh
Sum of electronic and thermal Enthalpies -440.429889 Eh
Sum of electronic and thermal Free Energies -440.470820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 0.0001 -0.0001 1.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6268 -54.3804 -71.9154 0.0001 -0.0006 0.0054

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