GENERAL INFO

Title: An2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C49H28F3NO5PS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -3354.34755713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 10.8659 -3.7342 11.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0676 -378.5512 -350.2463 0.2678 -0.7766 1.5145

JOB |

Energies

Energy Value Units
SCF Done: -3354.34755713 Eh
Zero-point correction 0.647625 Eh
Thermal correction to Energy 0.692976 Eh
Thermal correction to Enthalpy 0.693920 Eh
Thermal correction to Gibbs Free Energy 0.568969 Eh
Sum of electronic and zero-point Energies -3353.699932 Eh
Sum of electronic and thermal Energies -3353.654581 Eh
Sum of electronic and thermal Enthalpies -3353.653637 Eh
Sum of electronic and thermal Free Energies -3353.778588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 10.8659 -3.7342 11.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-359.0679 -378.5515 -350.2465 0.2679 -0.7764 1.5146

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