GENERAL INFO

Title: 000299128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20N4O4
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: -1482.51564469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6348 1.9272 -1.6538 10.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1111 -187.7501 -182.6049 -6.8749 5.6004 -4.3043

JOB |

Energies

Energy Value Units
SCF Done: -1482.51565639 Eh
Zero-point correction 0.397557 Eh
Thermal correction to Energy 0.426325 Eh
Thermal correction to Enthalpy 0.427269 Eh
Thermal correction to Gibbs Free Energy 0.334205 Eh
Sum of electronic and zero-point Energies -1482.118099 Eh
Sum of electronic and thermal Energies -1482.089332 Eh
Sum of electronic and thermal Enthalpies -1482.088388 Eh
Sum of electronic and thermal Free Energies -1482.181451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9077 0.7421 -0.2230 10.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4522 -183.4878 -185.2566 -0.4085 -1.2612 -5.5680

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