GENERAL INFO

Title: 000250342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2
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: -840.795757010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8733 2.3316 -3.0016 6.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6703 -117.5399 -113.9658 -3.8660 -2.2899 -13.8925

JOB |

Energies

Energy Value Units
SCF Done: -840.795739023 Eh
Zero-point correction 0.274332 Eh
Thermal correction to Energy 0.290300 Eh
Thermal correction to Enthalpy 0.291245 Eh
Thermal correction to Gibbs Free Energy 0.229111 Eh
Sum of electronic and zero-point Energies -840.521407 Eh
Sum of electronic and thermal Energies -840.505439 Eh
Sum of electronic and thermal Enthalpies -840.504494 Eh
Sum of electronic and thermal Free Energies -840.566628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6898 -3.9936 -0.5032 6.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5680 -102.4052 -129.6243 -2.1314 3.8078 3.5620

Report data Creative Commons License
This HTML file Creative Commons License