GENERAL INFO

Title: 000258746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2
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: -650.516857743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3372 1.9529 0.3001 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6264 -80.9652 -98.7380 3.4768 -0.3062 2.6972

JOB |

Energies

Energy Value Units
SCF Done: -650.516816531 Eh
Zero-point correction 0.243979 Eh
Thermal correction to Energy 0.256780 Eh
Thermal correction to Enthalpy 0.257724 Eh
Thermal correction to Gibbs Free Energy 0.205435 Eh
Sum of electronic and zero-point Energies -650.272837 Eh
Sum of electronic and thermal Energies -650.260037 Eh
Sum of electronic and thermal Enthalpies -650.259093 Eh
Sum of electronic and thermal Free Energies -650.311382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4234 -1.9591 0.0072 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3845 -81.0464 -99.2123 3.4137 -0.0606 0.0160

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