GENERAL INFO

Title: 000282037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2O5
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: -1487.72963106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7798 -1.7397 4.2652 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1808 -204.8152 -187.6017 -13.3660 0.3353 12.6343

JOB |

Energies

Energy Value Units
SCF Done: -1487.72963290 Eh
Zero-point correction 0.422963 Eh
Thermal correction to Energy 0.451807 Eh
Thermal correction to Enthalpy 0.452751 Eh
Thermal correction to Gibbs Free Energy 0.356560 Eh
Sum of electronic and zero-point Energies -1487.306670 Eh
Sum of electronic and thermal Energies -1487.277826 Eh
Sum of electronic and thermal Enthalpies -1487.276882 Eh
Sum of electronic and thermal Free Energies -1487.373073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0312 -4.1858 1.6559 4.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9403 -185.8656 -203.9771 1.5329 -15.0531 11.7909

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