GENERAL INFO

Title: 000137742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2
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: -765.838858144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3714 0.6494 0.0210 11.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6169 -96.0416 -119.6697 -2.5204 -0.0001 1.9076

JOB |

Energies

Energy Value Units
SCF Done: -765.838864002 Eh
Zero-point correction 0.281237 Eh
Thermal correction to Energy 0.298951 Eh
Thermal correction to Enthalpy 0.299895 Eh
Thermal correction to Gibbs Free Energy 0.233821 Eh
Sum of electronic and zero-point Energies -765.557627 Eh
Sum of electronic and thermal Energies -765.539913 Eh
Sum of electronic and thermal Enthalpies -765.538969 Eh
Sum of electronic and thermal Free Energies -765.605043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3735 0.6167 0.0049 11.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2714 -95.8866 -119.8214 -2.6795 0.2349 -0.0066

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