GENERAL INFO

Title: 000265698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20N2O5
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: -1448.42438800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 -3.3827 2.1356 4.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7993 -179.8047 -179.9366 -10.6652 8.0678 0.5030

JOB |

Energies

Energy Value Units
SCF Done: -1448.42442787 Eh
Zero-point correction 0.391743 Eh
Thermal correction to Energy 0.419617 Eh
Thermal correction to Enthalpy 0.420562 Eh
Thermal correction to Gibbs Free Energy 0.332056 Eh
Sum of electronic and zero-point Energies -1448.032685 Eh
Sum of electronic and thermal Energies -1448.004810 Eh
Sum of electronic and thermal Enthalpies -1448.003866 Eh
Sum of electronic and thermal Free Energies -1448.092372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6438 3.4890 1.9706 4.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7082 -179.4577 -179.6530 -9.9671 -8.5649 -0.2845

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