GENERAL INFO

Title: int_IIIc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95064
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: -3506.93846033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4885 2.3595 -2.0817 14.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9854 -357.2864 -328.2531 -25.8808 4.6702 2.4423

JOB |

Energies

Energy Value Units
SCF Done: -3506.93846033 Eh
Zero-point correction 0.629337 Eh
Thermal correction to Energy 0.681260 Eh
Thermal correction to Enthalpy 0.682204 Eh
Thermal correction to Gibbs Free Energy 0.536975 Eh
Sum of electronic and zero-point Energies -3506.309124 Eh
Sum of electronic and thermal Energies -3506.257201 Eh
Sum of electronic and thermal Enthalpies -3506.256257 Eh
Sum of electronic and thermal Free Energies -3506.401485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4885 2.3596 -2.0817 14.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.9854 -357.2863 -328.2532 -25.8809 4.6702 2.4424

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