GENERAL INFO

Title: 000289214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183572
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: -727.786474154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 2.7203 0.7834 2.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4127 -117.2942 -99.7408 -13.2365 -3.4377 0.0414

JOB |

Energies

Energy Value Units
SCF Done: -727.786478394 Eh
Zero-point correction 0.274575 Eh
Thermal correction to Energy 0.290723 Eh
Thermal correction to Enthalpy 0.291667 Eh
Thermal correction to Gibbs Free Energy 0.229929 Eh
Sum of electronic and zero-point Energies -727.511903 Eh
Sum of electronic and thermal Energies -727.495755 Eh
Sum of electronic and thermal Enthalpies -727.494811 Eh
Sum of electronic and thermal Free Energies -727.556549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1712 -2.4853 1.3440 2.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2703 -116.7945 -101.6393 -11.6455 5.9684 4.8075

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