GENERAL INFO

Title: 000069041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 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: -785.519569356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 0.0011 0.0000 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4055 -101.4995 -115.0915 0.0021 -0.0003 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -785.519569355 Eh
Zero-point correction 0.257926 Eh
Thermal correction to Energy 0.271547 Eh
Thermal correction to Enthalpy 0.272492 Eh
Thermal correction to Gibbs Free Energy 0.217467 Eh
Sum of electronic and zero-point Energies -785.261644 Eh
Sum of electronic and thermal Energies -785.248022 Eh
Sum of electronic and thermal Enthalpies -785.247078 Eh
Sum of electronic and thermal Free Energies -785.302102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8173 -0.0001 0.0000 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5831 -101.4996 -115.0915 -0.0003 -0.0002 -0.0018

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