GENERAL INFO

Title: 000273598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170451
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: -803.916356238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5876 -1.4812 -1.9725 4.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8374 -105.7406 -112.8744 2.2065 8.4378 0.7287

JOB |

Energies

Energy Value Units
SCF Done: -803.916337097 Eh
Zero-point correction 0.290085 Eh
Thermal correction to Energy 0.306539 Eh
Thermal correction to Enthalpy 0.307483 Eh
Thermal correction to Gibbs Free Energy 0.243429 Eh
Sum of electronic and zero-point Energies -803.626252 Eh
Sum of electronic and thermal Energies -803.609798 Eh
Sum of electronic and thermal Enthalpies -803.608854 Eh
Sum of electronic and thermal Free Energies -803.672908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4958 -1.6445 2.0081 4.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2399 -105.8613 -113.3234 -2.8900 8.6110 -0.2078

Report data Creative Commons License
This HTML file Creative Commons License