GENERAL INFO

Title: 000263820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167386
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: -727.769144285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5314 -2.3447 0.3907 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8943 -90.9526 -112.0630 0.8571 0.5803 1.2762

JOB |

Energies

Energy Value Units
SCF Done: -727.769142345 Eh
Zero-point correction 0.275507 Eh
Thermal correction to Energy 0.291741 Eh
Thermal correction to Enthalpy 0.292685 Eh
Thermal correction to Gibbs Free Energy 0.230401 Eh
Sum of electronic and zero-point Energies -727.493635 Eh
Sum of electronic and thermal Energies -727.477402 Eh
Sum of electronic and thermal Enthalpies -727.476458 Eh
Sum of electronic and thermal Free Energies -727.538741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5484 2.3386 0.4043 2.4358

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8743 -91.1849 -112.1174 0.9146 -0.1056 -0.9988

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