GENERAL INFO

Title: 000241500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146449
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: -726.630997457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3330 -0.2072 0.0002 0.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5946 -108.4700 -101.3331 -3.8913 0.0022 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -726.631006784 Eh
Zero-point correction 0.253929 Eh
Thermal correction to Energy 0.268172 Eh
Thermal correction to Enthalpy 0.269117 Eh
Thermal correction to Gibbs Free Energy 0.212562 Eh
Sum of electronic and zero-point Energies -726.377077 Eh
Sum of electronic and thermal Energies -726.362834 Eh
Sum of electronic and thermal Enthalpies -726.361890 Eh
Sum of electronic and thermal Free Energies -726.418445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3347 -0.2046 -0.0001 0.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6024 -108.5400 -101.3333 3.6514 0.0003 0.0057

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