GENERAL INFO

Title: cat1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C31H21ClF6AuN2O2P
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2990.47631672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7735 -2.4176 2.0812 21.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.3615 -319.7075 -254.4608 17.5610 3.4633 -8.2981

JOB |

Energies

Energy Value Units
SCF Done: -2990.47631672 Eh
Zero-point correction 0.461480 Eh
Thermal correction to Energy 0.501840 Eh
Thermal correction to Enthalpy 0.502784 Eh
Thermal correction to Gibbs Free Energy 0.379228 Eh
Sum of electronic and zero-point Energies -2990.014836 Eh
Sum of electronic and thermal Energies -2989.974477 Eh
Sum of electronic and thermal Enthalpies -2989.973533 Eh
Sum of electronic and thermal Free Energies -2990.097089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.7735 -2.4176 2.0812 21.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.3616 -319.7073 -254.4608 17.5613 3.4633 -8.2982

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