GENERAL INFO

Title: 000119050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1331.08739546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3877 -5.6248 -0.3616 5.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
58.6072 -143.4461 -183.2618 5.9218 -5.1598 0.5193

JOB |

Energies

Energy Value Units
SCF Done: -1331.08734103 Eh
Zero-point correction 0.435356 Eh
Thermal correction to Energy 0.462559 Eh
Thermal correction to Enthalpy 0.463504 Eh
Thermal correction to Gibbs Free Energy 0.375113 Eh
Sum of electronic and zero-point Energies -1330.651985 Eh
Sum of electronic and thermal Energies -1330.624782 Eh
Sum of electronic and thermal Enthalpies -1330.623837 Eh
Sum of electronic and thermal Free Energies -1330.712228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0499 5.4109 0.2699 5.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
58.2025 -143.5106 -183.3306 -11.8704 0.9923 -1.0168

Report data Creative Commons License
This HTML file Creative Commons License