GENERAL INFO

Title: int_IIa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C41H30ClF6AuN3O3P
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: -3506.94342129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5967 2.7125 0.2314 12.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.7870 -385.7853 -334.9546 -31.6456 6.9980 5.9527

JOB |

Energies

Energy Value Units
SCF Done: -3506.94342129 Eh
Zero-point correction 0.629704 Eh
Thermal correction to Energy 0.681984 Eh
Thermal correction to Enthalpy 0.682928 Eh
Thermal correction to Gibbs Free Energy 0.537425 Eh
Sum of electronic and zero-point Energies -3506.313717 Eh
Sum of electronic and thermal Energies -3506.261438 Eh
Sum of electronic and thermal Enthalpies -3506.260493 Eh
Sum of electronic and thermal Free Energies -3506.405996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5967 2.7125 0.2314 12.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.7870 -385.7854 -334.9545 -31.6456 6.9980 5.9526

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