GENERAL INFO

Title: 000170629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -802.766388785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6368 -2.2089 2.2098 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7482 -103.9886 -116.3181 -0.6663 -0.4722 0.5021

JOB |

Energies

Energy Value Units
SCF Done: -802.766340773 Eh
Zero-point correction 0.270145 Eh
Thermal correction to Energy 0.284918 Eh
Thermal correction to Enthalpy 0.285862 Eh
Thermal correction to Gibbs Free Energy 0.226490 Eh
Sum of electronic and zero-point Energies -802.496196 Eh
Sum of electronic and thermal Energies -802.481423 Eh
Sum of electronic and thermal Enthalpies -802.480479 Eh
Sum of electronic and thermal Free Energies -802.539851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0122 -1.3366 2.5703 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3501 -104.9901 -115.5370 -1.7743 -0.1229 -2.5231

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