GENERAL INFO

Title: 000272166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O4
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: -1416.11434370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8922 1.0051 2.5054 2.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4514 -174.9865 -187.2535 -10.6217 0.0786 -4.8868

JOB |

Energies

Energy Value Units
SCF Done: -1416.11421277 Eh
Zero-point correction 0.486372 Eh
Thermal correction to Energy 0.515356 Eh
Thermal correction to Enthalpy 0.516300 Eh
Thermal correction to Gibbs Free Energy 0.420343 Eh
Sum of electronic and zero-point Energies -1415.627841 Eh
Sum of electronic and thermal Energies -1415.598857 Eh
Sum of electronic and thermal Enthalpies -1415.597913 Eh
Sum of electronic and thermal Free Energies -1415.693870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4294 1.3280 2.4772 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4173 -179.0073 -186.1624 -3.8498 4.2070 -5.3305

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