GENERAL INFO

Title: 000075709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -841.982064109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5871 3.3310 0.5283 3.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6122 -111.6120 -120.9329 -0.8965 1.5413 6.3437

JOB |

Energies

Energy Value Units
SCF Done: -841.981903452 Eh
Zero-point correction 0.295550 Eh
Thermal correction to Energy 0.312675 Eh
Thermal correction to Enthalpy 0.313619 Eh
Thermal correction to Gibbs Free Energy 0.248415 Eh
Sum of electronic and zero-point Energies -841.686353 Eh
Sum of electronic and thermal Energies -841.669229 Eh
Sum of electronic and thermal Enthalpies -841.668284 Eh
Sum of electronic and thermal Free Energies -841.733488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5582 3.3766 -0.0584 3.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5668 -109.7850 -122.9294 -0.4506 1.4173 4.3803

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