GENERAL INFO

Title: 000140737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -479.878327051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2348 2.3400 -0.0022 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3474 -69.6312 -74.7348 -1.3989 -0.0119 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -479.878330389 Eh
Zero-point correction 0.186940 Eh
Thermal correction to Energy 0.197549 Eh
Thermal correction to Enthalpy 0.198493 Eh
Thermal correction to Gibbs Free Energy 0.149912 Eh
Sum of electronic and zero-point Energies -479.691390 Eh
Sum of electronic and thermal Energies -479.680782 Eh
Sum of electronic and thermal Enthalpies -479.679837 Eh
Sum of electronic and thermal Free Energies -479.728419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2930 2.3334 0.0014 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2879 -69.7523 -74.7350 1.0092 0.0038 -0.0002

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