GENERAL INFO

Title: 000297277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189083
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: -727.797721659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3139 2.0295 -2.4190 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4571 -94.3141 -95.8550 -1.3428 0.3635 -1.3844

JOB |

Energies

Energy Value Units
SCF Done: -727.797685346 Eh
Zero-point correction 0.278605 Eh
Thermal correction to Energy 0.294142 Eh
Thermal correction to Enthalpy 0.295087 Eh
Thermal correction to Gibbs Free Energy 0.232803 Eh
Sum of electronic and zero-point Energies -727.519080 Eh
Sum of electronic and thermal Energies -727.503543 Eh
Sum of electronic and thermal Enthalpies -727.502599 Eh
Sum of electronic and thermal Free Energies -727.564883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5530 1.7711 -2.5737 3.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1727 -95.1260 -95.6395 -1.9642 0.7697 -1.1871

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