GENERAL INFO

Title: 000288297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.642241361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 1.8015 -0.3711 1.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7089 -91.6052 -108.6093 -0.7184 0.8841 1.4872

JOB |

Energies

Energy Value Units
SCF Done: -726.642234622 Eh
Zero-point correction 0.257608 Eh
Thermal correction to Energy 0.272051 Eh
Thermal correction to Enthalpy 0.272995 Eh
Thermal correction to Gibbs Free Energy 0.215513 Eh
Sum of electronic and zero-point Energies -726.384627 Eh
Sum of electronic and thermal Energies -726.370183 Eh
Sum of electronic and thermal Enthalpies -726.369239 Eh
Sum of electronic and thermal Free Energies -726.426721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5867 -1.7973 0.4058 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7407 -91.6887 -108.6608 0.8243 -0.9505 1.1607

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