GENERAL INFO

Title: 000257879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H28N4
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: -1300.93092130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5573 0.0263 0.0275 0.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3737 -175.1279 -184.2018 0.3275 0.2758 0.7934

JOB |

Energies

Energy Value Units
SCF Done: -1300.93088576 Eh
Zero-point correction 0.490334 Eh
Thermal correction to Energy 0.518589 Eh
Thermal correction to Enthalpy 0.519533 Eh
Thermal correction to Gibbs Free Energy 0.423948 Eh
Sum of electronic and zero-point Energies -1300.440551 Eh
Sum of electronic and thermal Energies -1300.412297 Eh
Sum of electronic and thermal Enthalpies -1300.411353 Eh
Sum of electronic and thermal Free Energies -1300.506938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 -0.0056 0.5589 0.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6828 -181.6984 -173.3066 4.1180 -0.1151 -0.1955

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