GENERAL INFO

Title: 000294502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2
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: -727.844987659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0249 -2.9033 -1.6487 3.4926

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1940 -104.3217 -104.7018 -4.2061 1.9355 -2.4125

JOB |

Energies

Energy Value Units
SCF Done: -727.844936417 Eh
Zero-point correction 0.278025 Eh
Thermal correction to Energy 0.293654 Eh
Thermal correction to Enthalpy 0.294598 Eh
Thermal correction to Gibbs Free Energy 0.233157 Eh
Sum of electronic and zero-point Energies -727.566912 Eh
Sum of electronic and thermal Energies -727.551283 Eh
Sum of electronic and thermal Enthalpies -727.550338 Eh
Sum of electronic and thermal Free Energies -727.611779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2416 3.1288 -0.9308 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2967 -107.1068 -102.6807 0.9845 -3.7224 0.3035

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