GENERAL INFO

Title: 000268600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N4
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: -1148.80276648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 -2.9431 3.0897 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4021 -167.1153 -157.2211 -4.0173 2.9801 1.6171

JOB |

Energies

Energy Value Units
SCF Done: -1148.80276881 Eh
Zero-point correction 0.468516 Eh
Thermal correction to Energy 0.494591 Eh
Thermal correction to Enthalpy 0.495535 Eh
Thermal correction to Gibbs Free Energy 0.408913 Eh
Sum of electronic and zero-point Energies -1148.334253 Eh
Sum of electronic and thermal Energies -1148.308178 Eh
Sum of electronic and thermal Enthalpies -1148.307233 Eh
Sum of electronic and thermal Free Energies -1148.393855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5836 4.3150 0.9151 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1784 -168.2790 -158.9624 -6.3630 -1.2382 3.4728

Report data Creative Commons License
This HTML file Creative Commons License