GENERAL INFO

Title: 000255778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2
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: -803.950867090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8163 0.2924 0.0965 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8741 -111.2753 -121.4732 -3.4311 1.0420 0.2394

JOB |

Energies

Energy Value Units
SCF Done: -803.950887487 Eh
Zero-point correction 0.290002 Eh
Thermal correction to Energy 0.305657 Eh
Thermal correction to Enthalpy 0.306601 Eh
Thermal correction to Gibbs Free Energy 0.247928 Eh
Sum of electronic and zero-point Energies -803.660885 Eh
Sum of electronic and thermal Energies -803.645231 Eh
Sum of electronic and thermal Enthalpies -803.644287 Eh
Sum of electronic and thermal Free Energies -803.702959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8237 -0.2697 0.1006 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8201 -111.4886 -121.4866 -2.9208 -0.9254 -0.2667

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