GENERAL INFO

Title: 000289897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -517.851323370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3388 0.0003 0.0006 0.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5948 -66.8320 -82.7962 -0.0016 -0.0044 0.2233

JOB |

Energies

Energy Value Units
SCF Done: -517.851323948 Eh
Zero-point correction 0.193231 Eh
Thermal correction to Energy 0.202947 Eh
Thermal correction to Enthalpy 0.203891 Eh
Thermal correction to Gibbs Free Energy 0.157939 Eh
Sum of electronic and zero-point Energies -517.658093 Eh
Sum of electronic and thermal Energies -517.648377 Eh
Sum of electronic and thermal Enthalpies -517.647433 Eh
Sum of electronic and thermal Free Energies -517.693385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3388 0.0002 0.0006 0.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5865 -66.8337 -82.7945 -0.0017 -0.0041 0.2784

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