GENERAL INFO

Title: int2a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Martí Zaragoza, Àlex
Formula: C127H85F3AuN3O13P2S
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: -7549.60885864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6982 -7.1876 -0.0666 9.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.9203 -819.1121 -856.3672 -4.4950 -4.8900 -5.5041

JOB |

Energies

Energy Value Units
SCF Done: -7549.60885864 Eh
Zero-point correction 1.811593 Eh
Thermal correction to Energy 1.931803 Eh
Thermal correction to Enthalpy 1.932747 Eh
Thermal correction to Gibbs Free Energy 1.649458 Eh
Sum of electronic and zero-point Energies -7547.797266 Eh
Sum of electronic and thermal Energies -7547.677056 Eh
Sum of electronic and thermal Enthalpies -7547.676112 Eh
Sum of electronic and thermal Free Energies -7547.959400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6982 -7.1876 -0.0666 9.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.9202 -819.1116 -856.3671 -4.4953 -4.8897 -5.5041

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