GENERAL INFO

Title: 000096502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64252
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: -594.043147714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4953 2.0397 0.0002 2.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8963 -76.4067 -87.0914 -7.9478 0.0040 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -594.043156831 Eh
Zero-point correction 0.206964 Eh
Thermal correction to Energy 0.217344 Eh
Thermal correction to Enthalpy 0.218288 Eh
Thermal correction to Gibbs Free Energy 0.170495 Eh
Sum of electronic and zero-point Energies -593.836193 Eh
Sum of electronic and thermal Energies -593.825813 Eh
Sum of electronic and thermal Enthalpies -593.824869 Eh
Sum of electronic and thermal Free Energies -593.872662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5562 2.0240 -0.0017 2.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4230 -76.9398 -87.0913 -7.9056 0.0102 0.0049

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