GENERAL INFO

Title: An3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95078
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: -3354.34649647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7446 11.6150 -2.2257 11.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.2549 -382.2184 -350.9125 -3.3826 -1.1778 -0.2488

JOB |

Energies

Energy Value Units
SCF Done: -3354.34649647 Eh
Zero-point correction 0.647733 Eh
Thermal correction to Energy 0.693137 Eh
Thermal correction to Enthalpy 0.694081 Eh
Thermal correction to Gibbs Free Energy 0.567640 Eh
Sum of electronic and zero-point Energies -3353.698764 Eh
Sum of electronic and thermal Energies -3353.653360 Eh
Sum of electronic and thermal Enthalpies -3353.652415 Eh
Sum of electronic and thermal Free Energies -3353.778857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7446 11.6150 -2.2257 11.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-355.2547 -382.2182 -350.9124 -3.3826 -1.1779 -0.2488

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