GENERAL INFO

Title: 000283508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1185.09253444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2889 0.0732 1.2323 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
82.5474 -154.3197 -92.6576 34.8802 9.2956 5.1374

JOB |

Energies

Energy Value Units
SCF Done: -1185.09243221 Eh
Zero-point correction 0.455150 Eh
Thermal correction to Energy 0.480492 Eh
Thermal correction to Enthalpy 0.481436 Eh
Thermal correction to Gibbs Free Energy 0.395222 Eh
Sum of electronic and zero-point Energies -1184.637282 Eh
Sum of electronic and thermal Energies -1184.611940 Eh
Sum of electronic and thermal Enthalpies -1184.610996 Eh
Sum of electronic and thermal Free Energies -1184.697210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3700 -1.2508 -1.1375 2.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
83.3368 -89.0098 -158.5794 -28.0563 -8.3640 -4.9111

Report data Creative Commons License
This HTML file Creative Commons License