GENERAL INFO

Title: 000054713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 24 N 4 O 4
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: -1599.25974659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1705 -4.8790 -0.8064 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0852 -190.1915 -211.6702 -0.5507 21.5641 6.0989

JOB |

Energies

Energy Value Units
SCF Done: -1599.25971257 Eh
Zero-point correction 0.462845 Eh
Thermal correction to Energy 0.494568 Eh
Thermal correction to Enthalpy 0.495513 Eh
Thermal correction to Gibbs Free Energy 0.394818 Eh
Sum of electronic and zero-point Energies -1598.796868 Eh
Sum of electronic and thermal Energies -1598.765144 Eh
Sum of electronic and thermal Enthalpies -1598.764200 Eh
Sum of electronic and thermal Free Energies -1598.864895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5586 4.5048 1.9683 4.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4833 -189.7870 -209.4538 13.7614 -19.9957 5.4280

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