GENERAL INFO

Title: 000182029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.036224535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8316 0.0868 -0.0452 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1524 -77.3849 -92.5637 0.7204 -1.2117 1.7795

JOB |

Energies

Energy Value Units
SCF Done: -594.036227479 Eh
Zero-point correction 0.206860 Eh
Thermal correction to Energy 0.217815 Eh
Thermal correction to Enthalpy 0.218759 Eh
Thermal correction to Gibbs Free Energy 0.169569 Eh
Sum of electronic and zero-point Energies -593.829367 Eh
Sum of electronic and thermal Energies -593.818412 Eh
Sum of electronic and thermal Enthalpies -593.817468 Eh
Sum of electronic and thermal Free Energies -593.866659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8314 0.0947 0.0335 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2361 -77.4239 -92.5132 -0.7105 -1.3020 -1.9280

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