GENERAL INFO

Title: 000276846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H15N3O4
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: -1424.98209044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1834 15.3597 -0.4891 15.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9445 -189.4031 -199.3559 0.1433 -20.0223 3.8085

JOB |

Energies

Energy Value Units
SCF Done: -1424.98215481 Eh
Zero-point correction 0.340737 Eh
Thermal correction to Energy 0.366100 Eh
Thermal correction to Enthalpy 0.367044 Eh
Thermal correction to Gibbs Free Energy 0.281989 Eh
Sum of electronic and zero-point Energies -1424.641418 Eh
Sum of electronic and thermal Energies -1424.616055 Eh
Sum of electronic and thermal Enthalpies -1424.615111 Eh
Sum of electronic and thermal Free Energies -1424.700166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1065 15.3674 -0.1821 15.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6371 -188.4717 -196.4130 0.0312 -24.8173 0.3609

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