GENERAL INFO

Title: 000253581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17N
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: -864.036936438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7610 1.6118 -0.1591 1.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0061 -112.5241 -129.2314 0.2262 3.0479 -7.8485

JOB |

Energies

Energy Value Units
SCF Done: -864.036947485 Eh
Zero-point correction 0.313606 Eh
Thermal correction to Energy 0.331478 Eh
Thermal correction to Enthalpy 0.332422 Eh
Thermal correction to Gibbs Free Energy 0.266723 Eh
Sum of electronic and zero-point Energies -863.723341 Eh
Sum of electronic and thermal Energies -863.705470 Eh
Sum of electronic and thermal Enthalpies -863.704525 Eh
Sum of electronic and thermal Free Energies -863.770225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9138 -1.5293 -0.1665 1.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5853 -110.4049 -131.6941 1.0028 -2.7673 -4.0436

Report data Creative Commons License
This HTML file Creative Commons License