GENERAL INFO

Title: 000282326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191346
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: -727.763844704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0479 -1.9470 0.7324 2.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4919 -108.6380 -101.0687 1.4503 -3.3027 4.0446

JOB |

Energies

Energy Value Units
SCF Done: -727.763845738 Eh
Zero-point correction 0.277091 Eh
Thermal correction to Energy 0.292219 Eh
Thermal correction to Enthalpy 0.293164 Eh
Thermal correction to Gibbs Free Energy 0.234402 Eh
Sum of electronic and zero-point Energies -727.486755 Eh
Sum of electronic and thermal Energies -727.471626 Eh
Sum of electronic and thermal Enthalpies -727.470682 Eh
Sum of electronic and thermal Free Energies -727.529444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 -1.9673 -0.6765 2.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3951 -108.8175 -100.8617 -1.3005 -3.1625 -3.8342

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