GENERAL INFO

Title: 000147834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80609
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: -803.960312364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9420 -1.8468 -0.0385 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3833 -105.0479 -123.4568 -6.3690 0.0028 0.2089

JOB |

Energies

Energy Value Units
SCF Done: -803.960300281 Eh
Zero-point correction 0.290052 Eh
Thermal correction to Energy 0.306694 Eh
Thermal correction to Enthalpy 0.307638 Eh
Thermal correction to Gibbs Free Energy 0.246240 Eh
Sum of electronic and zero-point Energies -803.670248 Eh
Sum of electronic and thermal Energies -803.653607 Eh
Sum of electronic and thermal Enthalpies -803.652662 Eh
Sum of electronic and thermal Free Energies -803.714060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8975 -1.9164 0.0028 3.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0267 -105.4310 -123.4593 6.2732 -0.0022 0.0023

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