GENERAL INFO

Title: 000283855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N6O2
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: -1445.36123031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9162 2.4056 -2.2883 5.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2835 -186.4968 -192.8231 -22.1524 -10.2741 -4.1803

JOB |

Energies

Energy Value Units
SCF Done: -1445.36124296 Eh
Zero-point correction 0.469525 Eh
Thermal correction to Energy 0.499945 Eh
Thermal correction to Enthalpy 0.500889 Eh
Thermal correction to Gibbs Free Energy 0.403836 Eh
Sum of electronic and zero-point Energies -1444.891718 Eh
Sum of electronic and thermal Energies -1444.861298 Eh
Sum of electronic and thermal Enthalpies -1444.860354 Eh
Sum of electronic and thermal Free Energies -1444.957407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6454 3.5967 -0.3698 5.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6455 -182.4110 -194.3575 -11.4393 -21.3243 3.7243

Report data Creative Commons License
This HTML file Creative Commons License