GENERAL INFO

Title: 000272214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O6
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: -1564.11390817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6089 0.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1744 -196.5243 -204.5458 -22.7513 0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1564.11390212 Eh
Zero-point correction 0.448595 Eh
Thermal correction to Energy 0.480666 Eh
Thermal correction to Enthalpy 0.481611 Eh
Thermal correction to Gibbs Free Energy 0.379176 Eh
Sum of electronic and zero-point Energies -1563.665307 Eh
Sum of electronic and thermal Energies -1563.633236 Eh
Sum of electronic and thermal Enthalpies -1563.632291 Eh
Sum of electronic and thermal Free Energies -1563.734726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.6089 0.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5800 -197.1200 -204.5379 -22.6603 0.0006 -0.0004

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