GENERAL INFO

Title: 000135736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -861.662583313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2802 2.8619 -0.0003 3.1352

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5541 -117.9075 -135.4215 -11.9951 0.0036 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -861.662583975 Eh
Zero-point correction 0.271871 Eh
Thermal correction to Energy 0.286820 Eh
Thermal correction to Enthalpy 0.287764 Eh
Thermal correction to Gibbs Free Energy 0.229780 Eh
Sum of electronic and zero-point Energies -861.390713 Eh
Sum of electronic and thermal Energies -861.375764 Eh
Sum of electronic and thermal Enthalpies -861.374820 Eh
Sum of electronic and thermal Free Energies -861.432804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2740 2.8646 0.0003 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5100 -117.8952 -135.4215 11.9625 0.0037 -0.0022

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