GENERAL INFO

Title: 000108611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2
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: -803.919903748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1868 -124.0342 -105.2901 -6.7847 -0.0005 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -803.919902935 Eh
Zero-point correction 0.286428 Eh
Thermal correction to Energy 0.302369 Eh
Thermal correction to Enthalpy 0.303314 Eh
Thermal correction to Gibbs Free Energy 0.241844 Eh
Sum of electronic and zero-point Energies -803.633475 Eh
Sum of electronic and thermal Energies -803.617533 Eh
Sum of electronic and thermal Enthalpies -803.616589 Eh
Sum of electronic and thermal Free Energies -803.678059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0221 -124.1993 -105.2903 -6.4473 -0.0004 -0.0021

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