GENERAL INFO

Title: 000036091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -786.724516347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8425 0.4757 -0.3398 1.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0235 -100.1125 -122.7161 3.2440 -3.3148 -1.7508

JOB |

Energies

Energy Value Units
SCF Done: -786.724518227 Eh
Zero-point correction 0.280684 Eh
Thermal correction to Energy 0.295882 Eh
Thermal correction to Enthalpy 0.296826 Eh
Thermal correction to Gibbs Free Energy 0.237436 Eh
Sum of electronic and zero-point Energies -786.443834 Eh
Sum of electronic and thermal Energies -786.428636 Eh
Sum of electronic and thermal Enthalpies -786.427692 Eh
Sum of electronic and thermal Free Energies -786.487082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8445 0.4848 -0.3210 1.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0439 -100.0219 -122.8349 3.3429 -3.1195 -1.0694

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