GENERAL INFO

Title: P3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C62H40F3N3O6PS
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: -4041.81896791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4310 -6.6201 3.0842 12.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.4560 -451.3967 -460.8002 11.1811 4.8788 0.9619

JOB |

Energies

Energy Value Units
SCF Done: -4041.81896791 Eh
Zero-point correction 0.875879 Eh
Thermal correction to Energy 0.935818 Eh
Thermal correction to Enthalpy 0.936762 Eh
Thermal correction to Gibbs Free Energy 0.778579 Eh
Sum of electronic and zero-point Energies -4040.943089 Eh
Sum of electronic and thermal Energies -4040.883150 Eh
Sum of electronic and thermal Enthalpies -4040.882206 Eh
Sum of electronic and thermal Free Energies -4041.040389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4310 -6.6201 3.0842 12.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.4558 -451.3963 -460.8001 11.1811 4.8788 0.9619

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