GENERAL INFO

Title: 000283861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N6O
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: -1217.98632250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5652 -1.2317 0.6286 2.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9357 -162.8469 -161.6546 -24.3545 3.2339 -3.6353

JOB |

Energies

Energy Value Units
SCF Done: -1217.98623271 Eh
Zero-point correction 0.441072 Eh
Thermal correction to Energy 0.468622 Eh
Thermal correction to Enthalpy 0.469566 Eh
Thermal correction to Gibbs Free Energy 0.377898 Eh
Sum of electronic and zero-point Energies -1217.545161 Eh
Sum of electronic and thermal Energies -1217.517611 Eh
Sum of electronic and thermal Enthalpies -1217.516667 Eh
Sum of electronic and thermal Free Energies -1217.608334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5445 1.3496 0.4421 2.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2330 -161.1251 -162.7781 -24.3799 0.5715 3.7334

Report data Creative Commons License
This HTML file Creative Commons License