GENERAL INFO

Title: 000177724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.194261238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1202 0.7277 -0.0001 8.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7627 -99.4117 -114.8403 -1.7487 0.0004 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -863.194262209 Eh
Zero-point correction 0.304048 Eh
Thermal correction to Energy 0.319253 Eh
Thermal correction to Enthalpy 0.320197 Eh
Thermal correction to Gibbs Free Energy 0.260936 Eh
Sum of electronic and zero-point Energies -862.890214 Eh
Sum of electronic and thermal Energies -862.875009 Eh
Sum of electronic and thermal Enthalpies -862.874065 Eh
Sum of electronic and thermal Free Energies -862.933326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1514 0.6640 0.0000 8.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6525 -99.4347 -114.8402 -1.4398 0.0004 0.0030

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