GENERAL INFO

Title: 000136809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69288
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: -555.958215442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2558 1.9063 0.0012 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8526 -82.8885 -79.7006 -0.9991 -0.0207 0.0200

JOB |

Energies

Energy Value Units
SCF Done: -555.958217946 Eh
Zero-point correction 0.199429 Eh
Thermal correction to Energy 0.209811 Eh
Thermal correction to Enthalpy 0.210755 Eh
Thermal correction to Gibbs Free Energy 0.162500 Eh
Sum of electronic and zero-point Energies -555.758789 Eh
Sum of electronic and thermal Energies -555.748407 Eh
Sum of electronic and thermal Enthalpies -555.747463 Eh
Sum of electronic and thermal Free Energies -555.795718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2754 -1.8933 -0.0032 2.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8906 -82.8754 -79.7006 -1.1579 0.0139 -0.0283

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