GENERAL INFO

Title: int_IIIb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95065
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: -3506.93480285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0332 -5.8956 -3.3788 13.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6654 -353.2059 -331.6092 5.8915 13.4898 25.9818

JOB |

Energies

Energy Value Units
SCF Done: -3506.93480285 Eh
Zero-point correction 0.629247 Eh
Thermal correction to Energy 0.681478 Eh
Thermal correction to Enthalpy 0.682423 Eh
Thermal correction to Gibbs Free Energy 0.535301 Eh
Sum of electronic and zero-point Energies -3506.305556 Eh
Sum of electronic and thermal Energies -3506.253325 Eh
Sum of electronic and thermal Enthalpies -3506.252380 Eh
Sum of electronic and thermal Free Energies -3506.399501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0332 -5.8956 -3.3788 13.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.6652 -353.2056 -331.6091 5.8914 13.4898 25.9818

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