GENERAL INFO

Title: 000136350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -555.958814401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7786 1.5016 -0.0151 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8329 -71.8597 -89.2701 2.3215 0.0402 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -555.958813376 Eh
Zero-point correction 0.199336 Eh
Thermal correction to Energy 0.210553 Eh
Thermal correction to Enthalpy 0.211497 Eh
Thermal correction to Gibbs Free Energy 0.160809 Eh
Sum of electronic and zero-point Energies -555.759477 Eh
Sum of electronic and thermal Energies -555.748260 Eh
Sum of electronic and thermal Enthalpies -555.747316 Eh
Sum of electronic and thermal Free Energies -555.798005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 1.5049 0.0036 1.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8598 -71.8708 -89.2707 -2.3522 -0.0099 -0.0091

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