GENERAL INFO

Title: 000281807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N2O4
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: -1411.29222048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0024 1.2397 1.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6991 -171.8659 -182.1641 -8.5777 0.0197 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -1411.29221987 Eh
Zero-point correction 0.394718 Eh
Thermal correction to Energy 0.421591 Eh
Thermal correction to Enthalpy 0.422535 Eh
Thermal correction to Gibbs Free Energy 0.334446 Eh
Sum of electronic and zero-point Energies -1410.897502 Eh
Sum of electronic and thermal Energies -1410.870629 Eh
Sum of electronic and thermal Enthalpies -1410.869685 Eh
Sum of electronic and thermal Free Energies -1410.957774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 -1.2397 1.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6652 -171.9001 -181.8444 8.5153 -0.0078 0.0005

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