GENERAL INFO

Title: 000116118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -862.806647966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 -2.3132 0.1113 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8052 -115.4950 -135.0941 2.4891 0.6833 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -862.806641405 Eh
Zero-point correction 0.291381 Eh
Thermal correction to Energy 0.307917 Eh
Thermal correction to Enthalpy 0.308861 Eh
Thermal correction to Gibbs Free Energy 0.246936 Eh
Sum of electronic and zero-point Energies -862.515260 Eh
Sum of electronic and thermal Energies -862.498725 Eh
Sum of electronic and thermal Enthalpies -862.497780 Eh
Sum of electronic and thermal Free Energies -862.559706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 -2.3125 0.1878 2.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0289 -115.5154 -135.0723 2.3308 0.7529 -0.6361

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