GENERAL INFO

Title: 000001539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/828
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: -556.002804151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9390 0.8833 -0.0024 3.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9304 -69.4860 -89.0045 -1.0119 0.0139 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -556.002805526 Eh
Zero-point correction 0.200992 Eh
Thermal correction to Energy 0.211738 Eh
Thermal correction to Enthalpy 0.212682 Eh
Thermal correction to Gibbs Free Energy 0.165111 Eh
Sum of electronic and zero-point Energies -555.801813 Eh
Sum of electronic and thermal Energies -555.791068 Eh
Sum of electronic and thermal Enthalpies -555.790123 Eh
Sum of electronic and thermal Free Energies -555.837695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9419 -0.8735 0.0024 3.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3393 -69.5169 -89.0045 0.8740 -0.0142 -0.0007

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