GENERAL INFO

Title: 000206022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N4O2
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: -1294.27686879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0361 0.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8682 -164.1699 -181.5439 -33.4470 0.1666 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -1294.27687056 Eh
Zero-point correction 0.387739 Eh
Thermal correction to Energy 0.413203 Eh
Thermal correction to Enthalpy 0.414147 Eh
Thermal correction to Gibbs Free Energy 0.326510 Eh
Sum of electronic and zero-point Energies -1293.889131 Eh
Sum of electronic and thermal Energies -1293.863667 Eh
Sum of electronic and thermal Enthalpies -1293.862723 Eh
Sum of electronic and thermal Free Energies -1293.950361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0361 0.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4080 -163.6293 -181.5470 -33.8388 0.0110 -0.0008

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