GENERAL INFO

Title: 000273811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2
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: -802.740750745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0111 0.6489 0.6490

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8875 -94.5177 -111.7553 22.1383 -0.3314 -0.3445

JOB |

Energies

Energy Value Units
SCF Done: -802.740803633 Eh
Zero-point correction 0.268939 Eh
Thermal correction to Energy 0.284217 Eh
Thermal correction to Enthalpy 0.285161 Eh
Thermal correction to Gibbs Free Energy 0.226004 Eh
Sum of electronic and zero-point Energies -802.471865 Eh
Sum of electronic and thermal Energies -802.456586 Eh
Sum of electronic and thermal Enthalpies -802.455642 Eh
Sum of electronic and thermal Free Energies -802.514800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 0.6486 -0.0060 0.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2416 -111.8318 -109.1565 -0.0407 -20.6822 -0.0034

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