GENERAL INFO

Title: 000280645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N6
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: -1141.58977136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8537 -0.6098 -0.6927 5.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0163 -159.6304 -151.5378 -1.1560 -1.3965 -0.1482

JOB |

Energies

Energy Value Units
SCF Done: -1141.58969458 Eh
Zero-point correction 0.413363 Eh
Thermal correction to Energy 0.438356 Eh
Thermal correction to Enthalpy 0.439300 Eh
Thermal correction to Gibbs Free Energy 0.357413 Eh
Sum of electronic and zero-point Energies -1141.176331 Eh
Sum of electronic and thermal Energies -1141.151338 Eh
Sum of electronic and thermal Enthalpies -1141.150394 Eh
Sum of electronic and thermal Free Energies -1141.232282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8779 0.0233 0.7574 5.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0861 -152.9621 -157.8168 -3.5804 2.3544 -3.4420

Report data Creative Commons License
This HTML file Creative Commons License